Reaxys
PubChem
eMolecules
Reactions (3597)
Substances (1)
Citations (2276)
Structure
Structure/Compound Data Chemical Name: copper(I) cyanide Reaxys Registry Number: 3587244
CAS Registry Number: 544-92-3 Type of Substance: acyclicCoordination compound Molecular Formula: CCuN Linear Structure Formula: Cu(CN) Molecular Weight: 89.5637 InChI Key: DULSAGLWMRMKCQ-UHFFFAOYSA-N
1
N° of preparations All Preps | All Reactions 36 prep out of 3597 reactions.
Available Data
N° of ref.
Identification Physical Data (32) Spectra (10) Other Data (28)
2276
Synthesize | Hide Details Find similar Chemical Names and Synonyms copper(I) cyanide, copper (I) cyanide, Cuprous cyanide, copper cyanide, cuprous(I) cyanide, Copper(I) cyanide, cyanure cuivrex Identification One-Center Ligands (1) Base Formula (One-Center Ligands)
Formula (One-Center Ligands)
Count (One-Center Ligands)
Cu{CN}
CN
1
Base Formula (Multi-Center Ligands)
Formula (Multi-Center Ligands)
Count (Multi-Center Ligands)
Cu{CN}
CN
1
Multi-Center Ligands (1)
Substance Label (10) Label
Reference
CuCN
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4
Ilchenko, Nadia O.; Janson, Paer G.; Szabo, Kalman J.
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substrate to 8
Schuehle, Daniel T.; Klimosch, Sascha; Schatz, Juergen
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substrate to PNCA
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Harmata, Michael; Kahraman, Mehmet; Adenu, Gilbert; Barnes, Charles L.
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educt to 1D1A
Van Walree, Cornelis A.; Kaats-Richters, Veronica E. M.; Veen, Sandra J.; Wieczorek, Birgit; Van Der Wiel, Johanna H.; Van Der Wiel, Bas C.
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Cu(I)CN
Sooksimuang, Thanasat; Mandal, Braja K.
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Bilgin, Ahmet; Goek, Yasar
Tetrahedron Letters, 2002 , vol. 43, # 30 p. 5343 - 5347 Title/Abstract Full Text View citing articles Show Details
CuCn
Eckert, Jean-Francois; Bourgogne, Cyril; Nierengarten, Jean-Francois
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Cu2(CN)2
Dickins, Rachel S.; Howard, Judith A.K.; Maupin, Christine L.; Moloney, Janet M.; Parker, David; Riehl, James P.; Siligardi, Giuliano; Williams, J.A. Gareth
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Patent-Specific Data (3) Prophetic Compound
Related Markush Structure (RN)
Location in Patent
prophetic catalyst
Page/page column 2
prophetic catalyst
Reference Givaudan S.A.
Patent: EP1886987 A1, 2008 ; Title/Abstract Full Text Show Details
Liao, Yun; Hu, Youhong; Nawoschik, Kenneth; Fathi, Reza; Yang, Zhen; Liu, Yixin; Sandrasagra, Anthony
Patent: US2006/258682 A1, 2006 ;
Title/Abstract Full Text Show Details
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MASSACHUSETTS INSTITUTE OF TECHNOLOGY
Patent: WO2004/13094 A2, 2004 ; Title/Abstract Full Text Show Details
Derivative (2) Comment (Derivative)
Reference
Komplex mit NH3: Kristallstruktur; monoklin; Raumgruppe P2(1)/c; a.d.Roentgendiagr. erm. Dim. der Elementarzelle a=5.814, b=7.977, c=8.193A, β=125.8grad, n=4
Cromer et al.
Acta Crystallographica, 1965 , vol. 19, p. 192,194 Full Text Show Details
Komplex mit NH3: CuCN*NH3; Dichte d. Krist.=2.30; Atomabstaende u. Bindungswinkel S.196,195; empfindlich gegenueber Luft (S.193)
Cromer et al.
Acta Crystallographica, 1965 , vol. 19, p. 192,194 Full Text Show Details
Physical Data Melting Point (1) Melting Point
Reference
473 °C
Truthe
Zeitschrift fuer Anorganische und Allgemeine Chemie, vol. 76, p. 144 Full Text Show Details
Density (2) Reference Temperature
Measurement Temperature
Type (Density)
2.97 g·cm-3
crystallographic
Cromer et al.
Analytical Chemistry, 1957 , vol. 29, p. 316 Full Text View citing articles Show Details
2.916 g·cm-3
4 °C
25 °C
Biltz
Zeitschrift fuer Anorganische und Allgemeine Chemie, 1928 , vol. 170, p. 161,170 Full Text Show Details
Density
Reference
Conformation (1) Object of Investigation
Reference
Conformation
Wu, Xia; Qin, Zhengbo; Xie, Hua; Cong, Ran; Wu, Xiaohu; Tang, Zichao; Fan, Hongjun
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Crystal Phase (3) Description (Crystal Phase)
Comment (Crystal Phase)
Reference
Crystal structure determination
a=12.79 Angstroem, b=18.14 Angstroem, c=7.82 Angstroem, n=36.
Cromer et al.
Analytical Chemistry, 1957 , vol. 29, p. 316 Full Text View citing articles Show Details
Crystal morphology
Cromer et al.
Analytical Chemistry, 1957 , vol. 29, p. 316 Full Text View citing articles Show Details
Crystal structure determination
Roentgenogramm.
Hanawalt; Rinn; Frevel
Industrial and Engineering Chemistry, Analytical Edition, 1938 , vol. 10, p. 495 Full Text Show Details
Crystal Property Description (2)
Colour & Other Properties
Point group
Reference
Coov
Boldyrev, Alexander I.; Li, Xi; Wang, Lai-Sheng
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white
Canneri, G.; Luchini, R.
Gazzetta Chimica Italiana, 1922 , vol. 52, p. 261 - 266 Full Text Show Details
Errera, J.
Bl. Acad. Bel. (5), 1921 , vol. 7, p. 361 - 386 Full Text Show Details
Gmelin Handbook: Cu: MVol.B3, 13, page 1000 - 1002 Full Text Show Details
Gmelin Handbook: Cu: MVol.B3, 14, page 1002 - 1005 Full Text Show Details
Gmelin Handbook: Cu: MVol.B3, 34, page 1049 - 1051 Full Text Show Details
Girsewald, C. v.
Diss. Zuerich 1902, S. 8 Full Text Show Details
Crystal System (2) Crystal System
Reference
rhombic
Cromer et al.
Analytical Chemistry, 1957 , vol. 29, p. 316 Full Text View citing articles Show Details
monoclinic
Woehler
Justus Liebigs Annalen der Chemie, vol. 78, p. 370 Full Text Show Details
Dauber
Justus Liebigs Annalen der Chemie, vol. 74, p. 206 Full Text Show Details
Dissociation Energy (1) Comment (Dissociation Energy)
Reference
information on dissociation energy
L'vov, B. V.; Pelieva, L. A.
Journal of Applied Spectroscopy, 1980 , vol. 32, p. 95 - 98 Zhurnal Prikladnoi Spektroskopii, 1980 , vol. 32, p. 197 - 201 Full Text View citing articles Show Details
Energy Data (MCS) (3) Description (Energy Data (MCS))
Partner (Energy Data (MCS))
Solvent (Energy Data (MCS))
Temperature (Energy Data (MCS))
Comment (Energy Data (MCS))
Enthalpy of solution
H2O
25 °C
Lange; Martin
Zeitschrift fuer Physikalische Chemie, Abteilung A: Chemische Thermodynamik, Kinetik, Elektrochemie, Eigenschaftslehre, 1937 , vol. 180, p. 237 Full Text Show Details
Enthalpy of solution
D2O
25 °C
Lange; Martin
Zeitschrift fuer Physikalische Chemie, Abteilung A: Chemische Thermodynamik, Kinetik, Elektrochemie, Eigenschaftslehre, 1937 , vol. 180, p. 237 Full Text Show Details
Enthalpy of solution
Cu
NaCN H2O
25 °C
Potential zwischen Cu und CuCN.
Masaki
Bulletin of the Chemical Society of Japan, 1932 , vol. 7, p. 160 Full Text Show Details
Reference
Enthalpy of Formation (2) Enthalpy of Formation
Comment (Enthalpy of Formation)
Reference
1.198E+06 Jmol-1
Gaseous
L'vov, B. V.; Pelieva, L. A.
Journal of Applied Spectroscopy, 1980 , vol. 32, p. 95 - 98 Zhurnal Prikladnoi Spektroskopii, 1980 , vol. 32, p. 197 - 201 Full Text View citing articles Show Details
Varet
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, vol. 121, p. 598 Full Text Show Details
Further Information (5) Description (Further Information)
Reference
Behaviour as catalyst
Nenajdenko; Korotchenko; Shastin; Balenkova
Russian Chemical Bulletin, 2004 , vol. 53, # 5 p. 1034 - 1064 Title/Abstract Full Text View citing articles Show Details
Behaviour as catalyst
Saito, Masaichi
Organometallics, 2001 , vol. 20, # 4 p. 749 - 753 Title/Abstract Full Text View citing articles Show Details
Behaviour as catalyst
Ishiyama, Tatsuo; Matsuda, Nobuo; Murata, Miki; Ozawa, Fumiyuki; Suzuki, Akira; Miyaura, Norio
Organometallics, 1996 , vol. 15, # 2 p. 713 - 720 Title/Abstract Full Text View citing articles Show Details
Behaviour as catalyst
Oudejans, J. C.; Kaminska, J.; Kock-van Dalen, A. C.; Bekkum, H. van
Recueil des Travaux Chimiques des Pays-Bas, 1986 , vol. 105, p. 421 - 427 Full Text Show Details
Further information
Cromer et al.
Acta Crystallographica, 1965 , vol. 19, p. 192,194 Full Text Show Details
Interatomic Distances and Angles (1) Description Interatomic distances and angles
Comment (Interatomic Distances and Angles)
Reference Okabayashi, Toshiaki; Okabayashi, Emi Y.; Koto, Fumi; Ishida, Toshimasa; Tanimoto, Mitsutoshi
Journal of the American Chemical Society, 2009 , vol. 131, # 33 p. 11712 - 11718 Title/Abstract Full Text View citing articles Show Details
Microwave Spectroscopy
Ionization Potential (1) Comment (Ionization Potential)
Reference
formation of ions described
Negishi, Yuichi; Yasuike, Tomokazu; Hayakawa, Fumitaka; Kizawa, Miki; Yabushita, Satoshi; Nakajima, Atsushi; Kaya, Koji
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Wu, Xia; Qin, Zhengbo; Xie, Hua; Cong, Ran; Wu, Xiaohu; Tang, Zichao; Fan, Hongjun
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Liquid/Liquid Systems (MCS) (3) Description (Liquid/Liquid Systems (MCS))
Partner (Liquid/Liquid Systems (MCS))
Temperature (Liquid/Liquid Systems (MCS))
Solution equilibrium
hydrogen cyanide; HCN
25 °C
Wladimirowa; Kakowskii
Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1950 , vol. 23, p. 580,586; engl. Ausg. S. 615, 624 Full Text Show Details
Solution equilibrium
sodium cyanide; NaCN
15 - 35 °C
Plakssin; Fischkowa
Izv. Sektora fiz. chim. Anal., 1938 , vol. 10, p. 229 Chem. Zentralbl., 1939 , vol. 110, # I p. 1525 Full Text Show Details
Solution equilibrium
potassium cyanide; KCN
15 - 35 °C
Plakssin; Fischkowa
Izv. Sektora fiz. chim. Anal., 1938 , vol. 10, p. 229 Chem. Zentralbl., 1939 , vol. 110, # I p. 1525 Full Text Show Details
Reference
Liquid/Solid Systems (MCS) (1) Description (Liquid/Solid Systems (MCS))
Partner (Liquid/Solid Systems (MCS))
Temperature (Liquid/Solid Systems (MCS))
Reference
Liquid/solid phase diagram
potassium cyanide; water
Bassett; Corbet
Journal of the Chemical Society, vol. 125, p. 1663,1671 Full Text Show Details
25 °C
Magnetic Susceptibility (1) Reference Khanna
Journal of Scientific and Industrial Research, 1947 , vol. 6B, p. 6 Chem.Abstr., 1947 , p. 5351 Full Text Show Details
Molecular Deformation (2) Description (Molecular Deformation)
Reference
Fundamental vibrations
Wu, Xia; Qin, Zhengbo; Xie, Hua; Cong, Ran; Wu, Xiaohu; Tang, Zichao; Fan, Hongjun
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Force constants
L'vov, B. V.; Pelieva, L. A.
Journal of Applied Spectroscopy, 1980 , vol. 32, p. 95 - 98 Zhurnal Prikladnoi Spektroskopii, 1980 , vol. 32, p. 197 - 201 Full Text View citing articles Show Details
Space Group (1) Space Group
Reference
0
Cromer et al.
Analytical Chemistry, 1957 , vol. 29, p. 316 Full Text View citing articles Show Details
Spectra IR Spectroscopy (5)
Description (IR Spectroscopy)
Solvent (IR Spectroscopy)
Spectrum
potassium bromide
526 cm**-1 - 4000 cm**-1
Bowmaker, Graham A.; Kennedy, Brendan J.; Reid, Jason C.
Inorganic Chemistry, 1998 , vol. 37, # 16 p. 3968 - 3974 Title/Abstract Full Text View citing articles Show Details
Bands
potassium bromide
526 cm**-1 - 4000 cm**-1
Bowmaker, Graham A.; Kennedy, Brendan J.; Reid, Jason C.
Inorganic Chemistry, 1998 , vol. 37, # 16 p. 3968 - 3974 Title/Abstract Full Text View citing articles Show Details
Spectrum
nujol
100 cm**-1 - 2500 cm**-1
Bowmaker, Graham A.; Kennedy, Brendan J.; Reid, Jason C.
Inorganic Chemistry, 1998 , vol. 37, # 16 p. 3968 - 3974 Title/Abstract Full Text View citing articles Show Details
Bands
nujol
100 cm**-1 - 2500 cm**-1
Bowmaker, Graham A.; Kennedy, Brendan J.; Reid, Jason C.
Inorganic Chemistry, 1998 , vol. 37, # 16 p. 3968 - 3974 Title/Abstract Full Text View citing articles Show Details
Bands
H2O
2169 cm-1
Han, Jane; Blackburn, Ninian J.; Loehr, Thomas M.
Inorganic Chemistry, 1992 , vol. 31, p. 3223 - 3229 Full Text View citing articles Show Details
Signals
Comment (IR Spectroscopy)
Reference
UV/VIS Spectroscopy (3) Description (UV/VIS Spectroscopy)
Solvent (UV/VIS Spectroscopy)
Absorption Maxima (UV/VIS)
Comment (UV/VIS Spectroscopy)
neat (no solvent, gas phase)
324.8 nm
Reference L'vov, B. V.; Pelieva, L. A.
Journal of Applied Spectroscopy, 1980 , vol. 32, p. 95 - 98 Zhurnal Prikladnoi Spektroskopii, 1980 , vol. 32, p. 197 - 201 Full Text View citing articles Show Details
UV/VIS
Siedle et al.
Inorganic and Nuclear Chemistry Letters, 1979 , vol. 15, p. 33 Full Text View citing articles Show Details
Spectrum
des festen Salzes.
Gallais
Bulletin de la Societe Chimique de France, 1945 , vol. <5> 12, p. 658 Full Text Show Details
Gallais
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1942 , vol. 214, p. 552 Full Text Show Details
Raman Spectroscopy (1) Description (Raman Spectroscopy)
Reference
Raman
Han, Jane; Blackburn, Ninian J.; Loehr, Thomas M.
Inorganic Chemistry, 1992 , vol. 31, p. 3223 - 3229 Full Text View citing articles Show Details
Bowmaker, Graham A.; Kennedy, Brendan J.; Reid, Jason C.
Inorganic Chemistry, 1998 , vol. 37, # 16 p. 3968 - 3974 Title/Abstract Full Text View citing articles Show Details
Luminescence Spectroscopy (1) Description (Luminescence Spectroscopy)
Reference
Luminescence
Siedle et al.
Inorganic and Nuclear Chemistry Letters, 1979 , vol. 15, p. 33 Full Text View citing articles Show Details
Other Data Use (2) Use Pattern
Reference
Algae resistant coating composition
3M INNOVATIVE PROPERTIES COMPANY
Patent: WO2008/45992 A1, 2008 ; Title/Abstract Full Text Show Details
Promoter in the direct synthesis of trialkoxysilane
Lewis, Kenrick M.; Cameron, Rudolph A.; Ritscher, James S.; Ritscher, Karen
Patent: US2007/287850 A1, 2007 ; Title/Abstract Full Text Show Details
Quantum Chemical Calculations (26) Calculated Properties
Method (Quantum Chemical Calculations)
Reference
Atom distances, angles Rotational constants Vibrational constants IR bands, intensities, transition moments Dipole moment, dipole moment derivative
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)
Barrientos, Carmen; Redondo, Pilar; Rayon, Victor M.; Largo, Antonio
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Electron affinity Dissociation energy, bonding energy
further quantum chemical calcns.
Wu, Xia; Qin, Zhengbo; Xie, Hua; Cong, Ran; Wu, Xiaohu; Tang, Zichao; Fan, Hongjun
Journal of Physical Chemistry A, 2010 , vol. 114, # 49 p. 12839 - 12844 Title/Abstract Full Text View citing articles Show Details
Vibrational constants Molecular orbitals Electronic energy levels
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)
Wu, Xia; Qin, Zhengbo; Xie, Hua; Cong, Ran; Wu, Xiaohu; Tang, Zichao; Fan, Hongjun
Journal of Physical Chemistry A, 2010 , vol. 114, # 49 p. 12839 - 12844 Title/Abstract Full Text View citing articles Show Details
Equilibrium internuclear distance IR bands, intensities, transition moments
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)
Okabayashi, Toshiaki; Okabayashi, Emi Y.; Koto, Fumi; Ishida, Toshimasa; Tanimoto, Mitsutoshi
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Atom distances, angles Vibrational constants
further quantum chemical calcns.
Zaleski-Ejgierd, Patryk; Patzschke, Michael; Pyykkoe, Pekka
Journal of Chemical Physics, art. no. 224303, p. 1 - 5 Journal of Chemical Physics, 2008 , vol. 128 Title/Abstract Full Text Show Details
Vibrational constants
Electron correlation and CI calcn.
Zaleski-Ejgierd, Patryk; Patzschke, Michael; Pyykkoe, Pekka
Journal of Chemical Physics, art. no. 224303, p. 1 - 5 Journal of Chemical Physics, 2008 , vol. 128 Title/Abstract Full Text Show Details
Atom distances, angles
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)
Zaleski-Ejgierd, Patryk; Patzschke, Michael; Pyykkoe, Pekka
Journal of Chemical Physics, art. no. 224303, p. 1 - 5 Journal of Chemical Physics, 2008 , vol. 128 Title/Abstract Full Text Show Details
Atom distances, angles Vibrational constants Dissociation energy, bonding energy
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)
Rayon, Victor M.; Redondo, Pilar; Valdes, Haydee; Barrientos, Carmen; Largo, Antonio
Atom distances, angles Vibrational constants Population analysis, charge distribution
Electron correlation and CI calcn.
Rayon, Victor M.; Redondo, Pilar; Valdes, Haydee; Barrientos, Carmen; Largo, Antonio
Dissociation energy, bonding energy
further quantum chemical calcns.
Rayon, Victor M.; Redondo, Pilar; Valdes, Haydee; Barrientos, Carmen; Largo, Antonio
Atom distances, angles
further quantum chemical calcns.
Lee, Dong-Ki; Lim, Ivan S.; Lee, Yoon Sup; Hagebaum-Reignier, Denis; Jeung, GwangHi
Journal of Chemical Physics, art. no. 244313, p. 1 - 9 Journal of Chemical Physics, 2007 , vol. 126 Title/Abstract Full Text Show Details
Atom distances, angles IR bands, intensities, transition moments Population analysis, charge distribution Contour map
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)
Dietz, Oliver; Rayon, Victor M.; Frenking, Gernot
Inorganic Chemistry, 2003 , vol. 42, # 16 p. 4977 - 4984 Title/Abstract Full Text View citing articles Show Details
Atom distances, angles Magnetic moment Total energy
Electron correlation and CI calcn.
Boldyrev, Alexander I.; Li, Xi; Wang, Lai-Sheng
Journal of Chemical Physics, 2000 , vol. 112, # 8 p. 3627 - 3632 Title/Abstract Full Text View citing articles Show Details
IR bands, intensities, transition moments Electron affinity Vibrational constants
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)
Negishi, Yuichi; Yasuike, Tomokazu; Hayakawa, Fumitaka; Kizawa, Miki; Yabushita, Satoshi; Nakajima, Atsushi; Kaya, Koji
Journal of Chemical Physics, 2000 , vol. 113, # 5 p. 1725 - 1731 Title/Abstract Full Text View citing articles Show Details
Molecular orbitals Electronic energy levels
Empirical methods
Blacque, Olivier; Brunner, Henry; Kubicki, Marek M.; Lucas, Dominique; Meier, Walter; et al.
Journal of Organometallic Chemistry, 1998 , vol. 564, # 1-2 p. 71 - 80 Title/Abstract Full Text Show Details
Atom distances, angles Force constant Dissociation energy, bonding energy
Electron correlation and CI calcn.
Bouslama, Lotfi; Daoudi, Abdelali; Mestdagh, Helene; Rolando, Christian; Suard, Michele
Journal of Molecular Structure, 1995 , vol. 330, p. 187 - 190 Full Text View citing articles Show Details
Atom distances, angles Force constant Dissociation energy, bonding energy Total energy
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)
Bouslama, Lotfi; Daoudi, Abdelali; Mestdagh, Helene; Rolando, Christian; Suard, Michele
Journal of Molecular Structure, 1995 , vol. 330, p. 187 - 190 Full Text View citing articles Show Details
Atom distances, angles Dissociation energy, bonding energy
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)
Cuesta, I. Garcia; Meras, A. Sanchez de; Gil, I. Nebot
Chemical Physics, 1993 , vol. 170, p. 1 - 10 Full Text Show Details
Atom distances, angles Dissociation energy, bonding energy Total energy Correlation energy
Electron correlation and CI calcn.
Cuesta, I. Garcia; Meras, A. Sanchez de; Gil, I. Nebot
Chemical Physics, 1993 , vol. 170, p. 1 - 10 Full Text Show Details
Journal of Physical Chemistry A, 2007 , vol. 111, # 28 p. 6334 - 6344 Title/Abstract Full Text View citing articles Show Details
Journal of Physical Chemistry A, 2007 , vol. 111, # 28 p. 6334 - 6344 Title/Abstract Full Text View citing articles Show Details
Journal of Physical Chemistry A, 2007 , vol. 111, # 28 p. 6334 - 6344 Title/Abstract Full Text View citing articles Show Details
Atom distances, angles Ionization potential, orbital energy Molecular orbitals
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, Hartree-Fock)
Musaev, D. G.; Mebel', A. M.; Charkin, O. P.; Cimiraglia, R.; Tomasi, J.
Sov. J. Coord. Chem. (Engl. Transl.), 1989 , vol. 15, p. 667 - 672 Koordinatsionnaya Khimiya, 1989 , vol. 15, p. 1155 - 1161 Full Text Show Details
Hide facts Calculated Properties
Method (Quantum Chemical Calculations)
Reference
Atom distances, angles Total energy Dissociation energy, bonding energy Population analysis, charge distribution
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, HartreeFock)
Musaev, D. G.; Yakobson, V. V.; Klimenko, N. M.; Charkin, O. P.
Sov. J. Coord. Chem. (Engl. Transl.), 1987 , vol. 13, p. 681 - 690 Koordinatsionnaya Khimiya, 1987 , vol. 13, p. 1188 - 1197 Full Text Show Details
Equilibrium internuclear distance Dipole moment, dipole moment derivative Dissociation energy, bonding energy
Electron correlation and CI calcn.
Nelin, C. J.; Bagus, P. S.; Philpott, M. R.
Journal of Chemical Physics, 1987 , vol. 87, # 4 p. 2170 - 2176 Title/Abstract Full Text View citing articles Show Details
Atom distances, angles Equilibrium internuclear distance
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, HartreeFock)
Klimenko, N. M.; Musaev, D. G.; Charkin, O. P.
Journal of Structural Chemistry, 1985 , vol. 26, p. 653 - 660 Zhurnal Strukturnoi Khimii, 1985 , vol. 26, # 5 p. 3 - 11 Title/Abstract Full Text View citing articles Show Details
Atom distances, angles Total energy Population analysis, charge distribution Dipole moment, dipole moment derivative Equilibrium internuclear distance
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, HartreeFock)
Charkin, O. P.; Musaev, D. G.; Klimenko, N. M.
Sov. J. Coord. Chem. (Engl. Transl.), 1985 , vol. 11, p. 252 - 263 Koordinatsionnaya Khimiya, 1985 , vol. 11, p. 445 - 456 Full Text Show Details
Dissociation energy, bonding energy IR bands, intensities, transition moments Dipole moment, dipole moment derivative Atom distances, angles Population analysis, charge distribution
Electron correlation and CI calcn.
Bauschlicher, Charles W. Jr.
Surface Science, 1985 , vol. 154, p. 70 - 78 Full Text View citing articles Show Details
Atom distances, angles Total energy Dipole moment, dipole moment derivative Population analysis, charge distribution Ionization potential, orbital energy
Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-alpha, HartreeFock)
Musaev, D. G.; Boldyrev, A. I.; Charkin, O. P.; Klimenko, N. M.
Sov. J. Coord. Chem. (Engl. Transl.), 1984 , vol. 10, p. 524 - 527 Koordinatsionnaya Khimiya, 1984 , vol. 10, p. 938 - 941 Full Text Show Details