Molecular and electronic structure of (L-histidinato)pentammineruthenium(III) chloride monohydrate, (H3N)5RuIII(his)Cl3·H2O. X-ray structure, single-crystal polarized charge-transfer spectra, and ab initio and semiempirical molecular orbital calculations

Karsten Krogh-Jespersen; John D. Westbrook; Joseph A. Potenza; Harvey J. Schugar

doi:10.1021/ja00257a020

Molecular and electronic structure of (L-histidinato)pentammineruthenium(III) chloride monohydrate, (H3N)5RuIII(his)Cl3·H2O. X-ray structure, single-crystal polarized charge-transfer spectra, and ab initio and semiempirical molecular orbital calculations

Journal of the American Chemical Society ◽

10.1021/ja00257a020 ◽

1987 ◽

Vol 109 (23) ◽

pp. 7025-7031 ◽

Cited By ~ 30

Author(s):

Karsten Krogh-Jespersen ◽

John D. Westbrook ◽

Joseph A. Potenza ◽

Harvey J. Schugar

Keyword(s):

Electronic Structure ◽

Charge Transfer ◽

Single Crystal ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

X Ray ◽

Chloride Monohydrate ◽

Molecular And Electronic Structure ◽

Semiempirical Molecular Orbital

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ChemInform Abstract: Molecular and Electronic Structure of (L-Histidinato)pentammineruthenium(III) Chloride Monohydrate, (NH3)5Ru(III)(his)Cl3·H2O. X-Ray Structure, Single-Crystal Polarized Charge-Transfer Spectra, and ab initio and Semiempirical Molecula

ChemInform ◽

10.1002/chin.198809326 ◽

1988 ◽

Vol 19 (9) ◽

Author(s):

K. KROGH-JESPERSEN ◽

J. D. WESTBROOK ◽

J. A. POTENZA ◽

H. J. SCHUGAR

Keyword(s):

Electronic Structure ◽

Charge Transfer ◽

Single Crystal ◽

Ab Initio ◽

X Ray ◽

Chloride Monohydrate ◽

Molecular And Electronic Structure

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Study of the Chelating Capacity of Nucleobase Analogs with Biological Interest: Ab initio Molecular Orbital Calculations and Single-Crystal X-ray Structural Study of 6-Amino-5-formyl-1,3-dimethyluracil-benzoylhydrazone

Journal of Molecular Modeling ◽

10.1007/s0089400060630 ◽

2000 ◽

Vol 6 (12) ◽

pp. 630-636 ◽

Cited By ~ 3

Author(s):

Francisco Hueso-Ureña ◽

Miguel N. Moreno-Carretero ◽

Antonio L. Peñas-Chamorro ◽

Tomás Peña ◽

José M. Amigó ◽

...

Keyword(s):

Single Crystal ◽

Ab Initio ◽

Molecular Orbital ◽

Structural Study ◽

Molecular Orbital Calculations ◽

X Ray ◽

Biological Interest

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The electronic structure of some heterocycles with bridgehead nitrogen: photoelectron spectra and ab initio molecular orbital calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(77)87031-2 ◽

1977 ◽

Vol 42 ◽

pp. 85-101 ◽

Cited By ~ 17

Author(s):

Michael H. Palmer ◽

Derek Leaver ◽

John D. Nisbet ◽

Ross W. Millar ◽

Russell Egdell

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Photoelectron Spectra ◽

Molecular Orbital Calculations ◽

Bridgehead Nitrogen

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Molecular and electronic structure of 1,2-disilacyclobutabenzenes. Ab initio molecular orbital and density functional study

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(96)06438-8 ◽

1996 ◽

Vol 524 (1-2) ◽

pp. 107-114 ◽

Cited By ~ 7

Author(s):

M. Eckert-Maksic´ ◽

Z. Glasovac ◽

M. Hodosˇcˇek ◽

A. Lesar ◽

Z.B. Maksic´

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Molecular And Electronic Structure

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Study of the Molecular Geometry, Electronic Structure, and Thermal Stability of Phosphazene and Heterophosphazene Rings with ab Initio Molecular Orbital Calculations

Inorganic Chemistry ◽

10.1021/ic980877n ◽

1999 ◽

Vol 38 (6) ◽

pp. 1153-1159 ◽

Cited By ~ 18

Author(s):

R. Jaeger ◽

M. Debowski ◽

I. Manners ◽

G. J. Vancso

Keyword(s):

Thermal Stability ◽

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Geometry ◽

Molecular Orbital Calculations ◽

Thermal Stability Of

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Single crystal neutron diffraction analysis (15 K) and ab initio molecular orbital calculations for ethylene carbonate

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(89)85094-8 ◽

1989 ◽

Vol 184 (3-4) ◽

pp. 247-260 ◽

Cited By ~ 9

Author(s):

Pedro M. Matias ◽

G.A. Jeffrey ◽

Lavinia M. Wingert ◽

John R. Ruble

Keyword(s):

Neutron Diffraction ◽

Single Crystal ◽

Diffraction Analysis ◽

Ab Initio ◽

Molecular Orbital ◽

Ethylene Carbonate ◽

Molecular Orbital Calculations ◽

Neutron Diffraction Analysis

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Conformational preferences and energetics of N–O heterolyses in aryl nitrenium ion precursors: ab initio and semiempirical molecular orbital calculations

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29910000607 ◽

1991 ◽

pp. 607-616 ◽

Cited By ~ 10

Author(s):

George P. Ford ◽

P. S. Herman

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Nitrenium Ion ◽

Conformational Preferences ◽

Semiempirical Molecular Orbital

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ChemInform Abstract: AB INITIO MOLECULAR ORBITAL CALCULATIONS ON SQUARE-PYRAMIDAL IRON NITROSYLS. GEOMETRY AND ELECTRONIC STRUCTURE OF (FENO)6, (FENO)7, AND (FENO)8 SYSTEMS

Chemischer Informationsdienst ◽

10.1002/chin.198037065 ◽

1980 ◽

Vol 11 (37) ◽

Author(s):

T. W. HAWKINS ◽

M. B. HALL

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations

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ChemInform Abstract: THE ELECTRONIC STRUCTURE OF PENTASULFUR HEXANITRIDE IN ITS GROUND AND IONIZED STATES BY AB INITIO MOLECULAR ORBITAL CALCULATIONS

Chemischer Informationsdienst ◽

10.1002/chin.198352002 ◽

1983 ◽

Vol 14 (52) ◽

Author(s):

M. H. PALMER ◽

R. H. FINDLAY

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations

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ChemInform Abstract: ELECTRONIC STRUCTURE OF DIAZOCYCLOPENTADIENE, A STUDY USING LOW AND HIGH ENERGY PHOTOELECTRON SPECTROSCOPY AND AB INITIO MOLECULAR ORBITAL CALCULATIONS

Chemischer Informationsdienst ◽

10.1002/chin.197429063 ◽

1974 ◽

Vol 5 (29) ◽

Author(s):

LEON J. AARONS ◽

JOSEPH A. CONNOR ◽

IAN H. HILLIER ◽

MARILYN SCHWARZ ◽

D. ROBERT LLOYD

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Photoelectron Spectroscopy ◽

High Energy ◽

Molecular Orbital Calculations

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