CNDO/2 Calculations for Organohalides

Australian Journal of Chemistry ◽

10.1071/ch9860233 ◽

1986 ◽

Vol 39 (2) ◽

pp. 233 ◽

Author(s):

TH Spurling ◽

DA Winkler

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Orbital ◽

Organic Molecules ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

A CNDO/2 parameterization for performing semiempirical molecular orbital calculations for organic molecules containing bromine and iodine is presented; the results are superior to those from other parameterizations, and generally agree with ab initio calculations and experiment.

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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

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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 ◽

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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Intermolecular Forces of Organic Molecules: Analysis of Intermolecular Interaction Energy by Ab Initio Molecular Orbital Calculations (in Japanese)

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2015-0024 ◽

2015 ◽

Vol 14 (2) ◽

pp. A12-A12

Author(s):

Umpei NAGASHIMA

Keyword(s):

Ab Initio ◽

Interaction Energy ◽

Intermolecular Interaction ◽

Molecular Orbital ◽

Organic Molecules ◽

Intermolecular Forces ◽

Molecular Orbital Calculations ◽

Intermolecular Interaction Energy

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ChemInform Abstract: ELECTRONIC STRUCTURE AND SPECTRA OF ORGANIC MOLECULES PART 19, SEMIEMPIRICAL MOLECULAR ORBITAL CALCULATIONS FOR PYRIDINEALDOXIMES AND ACETAMIDOPYRIDINES

Chemischer Informationsdienst ◽

10.1002/chin.197531077 ◽

1975 ◽

Vol 6 (31) ◽

pp. no-no

Author(s):

J. S. KWIATKOWSKI ◽

W. HERZOG ◽

B. SZCZODROWSKA

Keyword(s):

Electronic Structure ◽

Molecular Orbital ◽

Organic Molecules ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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AB INITIO MOLECULAR ORBITAL CALCULATIONS OF THIRD-ORDER HYPERPOLARIZABILITIES OF ORGANIC MOLECULES

Computer Aided Innovation of New Materials ◽

10.1016/b978-0-444-88864-8.50059-5 ◽

1991 ◽

pp. 263-266

Author(s):

Koji OHTA ◽

Toshio FUKUMI ◽

Toru SAKAGUCHI

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Organic Molecules ◽

Molecular Orbital Calculations ◽

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ChemInform Abstract: Comparison of the Relative Stabilities of Polycyclic Aryl Nitrenium Ions and Arylmethyl Cations: ab initio and Semiempirical Molecular Orbital Calculations.

10.1002/chin.199207060 ◽

2010 ◽

Vol 23 (7) ◽

pp. no-no

Author(s):

G. P. FORD ◽

P. S. HERMAN

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Nitrenium Ions ◽

Relative Stabilities ◽

Semiempirical Molecular Orbital

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A nuclear magnetic resonance calibration of ab initio and semiempirical molecular orbital calculations of the conformational energies of 2‐fluorobenzyl alcohol

The Journal of Chemical Physics ◽

10.1063/1.433196 ◽

1976 ◽

Vol 65 (3) ◽

pp. 1197-1201 ◽

Author(s):

Ted Schaefer ◽

William J. E. Parr

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Conformational Energies ◽

Semiempirical Molecular Orbital ◽

Nuclear Magnetic

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Unimolecular dissociation of primary alkanediazonium ions. Ab initio and semiempirical molecular orbital calculations

Journal of the American Chemical Society ◽

10.1021/ja00277a010 ◽

1986 ◽

Vol 108 (17) ◽

pp. 5104-5108 ◽

Author(s):

George P. Ford

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Unimolecular Dissociation ◽

Semiempirical Molecular Orbital

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ChemInform Abstract: Conformational Analysis of 1,2:3,4-Diepoxides: ab initio and Semiempirical Molecular-Orbital Calculations.

10.1002/chin.199247036 ◽

2010 ◽

Vol 23 (47) ◽

pp. no-no

Author(s):

M. NIKLES ◽

D. BUR ◽

U. SEQUIN ◽

H. HUBER

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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Comparison of the relative stabilities of polycyclic aryl nitrenium ions and arylmethyl cations: ab initio and semiempirical molecular orbital calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(91)80019-5 ◽

1991 ◽

Vol 236 (3-4) ◽

pp. 269-282 ◽

Author(s):

George P. Ford ◽

P.S. Herman

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Nitrenium Ions ◽

Relative Stabilities ◽

Semiempirical Molecular Orbital

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