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 ◽

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

Download Full-text

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 ◽

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

Download Full-text

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 ◽

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

The electronic structure of chromones, studied by low-energy photoelectron spectroscopy and ab initio molecular orbital calculations

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29850001191 ◽

1985 ◽

pp. 1191 ◽

Author(s):

Jeremy P. Huke ◽

Ian H. Hillier

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Photoelectron Spectroscopy ◽

Molecular Orbital Calculations

Download Full-text

Ab initio molecular orbital calculations of the electronic structure of fluorosilane and fluorogermane

Journal of the Chemical Society D Chemical Communications ◽

10.1039/c29710000445 ◽

1971 ◽

pp. 445 ◽

Author(s):

A. Breeze ◽

G. A. D. Collins ◽

D. W. J. Cruickshank

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations

Download Full-text

Ab initio molecular orbital calculations on the electronic structure of sodium silicate glasses

The Journal of Physical Chemistry ◽

10.1021/j100167a021 ◽

1991 ◽

Vol 95 (14) ◽

pp. 5455-5462 ◽

Author(s):

Takashi Uchino ◽

Matae Iwasaki ◽

Tetsuo Sakka ◽

Yukio Ogata

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Sodium Silicate ◽

Silicate Glasses ◽

Molecular Orbital Calculations

Download Full-text

Supramolecular Sn⋯Cl associations in diorganotin dichlorides and their influence on molecular geometry as studied by ab initio molecular orbital calculations

CrystEngComm ◽

10.1039/b308922c ◽

2003 ◽

Vol 5 (58) ◽

pp. 331-336 ◽

Author(s):

Mark A. Buntine ◽

Frances J. Kosovel ◽

Edward R. T. Tiekink

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Geometry ◽

Molecular Orbital Calculations

Download Full-text

ChemInform Abstract: ELECTRONIC STRUCTURE OF THE GROUP 5 OXIDES: PHOTOELECTRON SPECTRA AND AB-INITIO MOLECULAR ORBITAL CALCULATIONS

Chemischer Informationsdienst ◽

10.1002/chin.198030004 ◽

1980 ◽

Vol 11 (30) ◽

Author(s):

R. G. EGDELL ◽

M. H. PALMER ◽

R. H. FINDLAY

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Photoelectron Spectra ◽

Molecular Orbital Calculations ◽

Download Full-text