Charge distributions and chemical effects. XVIII. On the relationship between total valence‐electron energies and nuclear–electronic interaction energies in atoms and ions

Sándor Fliszár; Dennis Salahub

doi:10.1063/1.436985

Charge distributions and chemical effects. XVIII. On the relationship between total valence‐electron energies and nuclear–electronic interaction energies in atoms and ions

The Journal of Chemical Physics ◽

10.1063/1.436985 ◽

1978 ◽

Vol 69 (7) ◽

pp. 3321-3324 ◽

Cited By ~ 9

Author(s):

Sándor Fliszár ◽

Dennis Salahub

Keyword(s):

Valence Electron ◽

Electronic Interaction ◽

Interaction Energies ◽

Charge Distributions ◽

Chemical Effects ◽

The Relationship

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Charge distributions and chemical effects. XVI. Valence electron energies in atoms and ions

The Journal of Chemical Physics ◽

10.1063/1.435070 ◽

1977 ◽

Vol 67 (5) ◽

pp. 2345 ◽

Cited By ~ 14

Author(s):

Sándor Fliszár ◽

Hervé Henry

Keyword(s):

Valence Electron ◽

Charge Distributions ◽

Chemical Effects

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Charge Distributions and Chemical Effects. IX. On the Charge Dependence of C-13 Chemical Shifts in Alkylcyclohexanes and Cyclopropane

Canadian Journal of Chemistry ◽

10.1139/v75-339 ◽

1975 ◽

Vol 53 (16) ◽

pp. 2400-2405 ◽

Cited By ~ 9

Author(s):

Réal Roberge ◽

Sándor Fliszár

Keyword(s):

Ab Initio ◽

Chemical Shifts ◽

Significant Extent ◽

Charge Distributions ◽

Chemical Effects ◽

Charge Dependence ◽

Net Charges ◽

The Relationship

The analysis of ab initio charge distributions in cyclohexane and selected methylcyclohexanes indicates that no effect other than that described by the relationship δC = −237.1 qC + 242.64 between C-13 chemical shifts and C net charges (as determined for the alkanes) contributes to any significant extent to the shielding of the carbon atoms. This is no longer true for cyclopropane.

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Charge distributions and chemical effects

Journal of Molecular Structure ◽

10.1016/0022-2860(80)80274-2 ◽

1980 ◽

Vol 68 ◽

pp. 227-234 ◽

Cited By ~ 7

Author(s):

A.E. Foti ◽

V.H. Smith ◽

S. Fliszár

Keyword(s):

Charge Distributions ◽

Chemical Effects

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ChemInform Abstract: CHARGE DISTRIBUTIONS AND CHEMICAL EFFECTS. XXVI. RELATIONSHIPS BETWEEN NUCLEAR MAGNETIC RESONANCE SHIFTS AND ATOMIC CHARGES FOR OXYGEN-17 NUCLEI IN ETHERS AND CARBONYL COMPOUNDS

Chemischer Informationsdienst ◽

10.1002/chin.198223056 ◽

1982 ◽

Vol 13 (23) ◽

Author(s):

M.-T. BERALDIN ◽

E. VAUTHIER ◽

S. FLISZAR

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Carbonyl Compounds ◽

Atomic Charges ◽

Charge Distributions ◽

Chemical Effects ◽

Nuclear Magnetic

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S. Fliszár: Charge Distributions and Chemical Effects, Springer Verlag, Berlin, Heidelberg, New York, Tokyo 1983. 205 Seiten, Preis: DM 115,-.

Berichte der Bunsengesellschaft für physikalische Chemie ◽

10.1002/bbpc.19840880727 ◽

1984 ◽

Vol 88 (7) ◽

pp. 686-687

Author(s):

J. Gasteiger

Keyword(s):

New York ◽

Charge Distributions ◽

Chemical Effects

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ChemInform Abstract: CHARGE DISTRIBUTIONS AND CHEMICAL EFFECTS. XXX. RELATIONSHIPS BETWEEN NUCLEAR R MAGNETIC RESONANCE SHIFTS AND ATOMIC CHARGES

Chemischer Informationsdienst ◽

10.1002/chin.198301050 ◽

1983 ◽

Vol 14 (1) ◽

Author(s):

S. FLISZAR ◽

G. CARDINAL ◽

M.-T. BERALDIN

Keyword(s):

Magnetic Resonance ◽

Atomic Charges ◽

Charge Distributions ◽

Chemical Effects

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ChemInform Abstract: CHARGE DISTRIBUTIONS AND CHEMICAL EFFECTS PART 5, A MODIFIED POPULATION ANALYSIS, APPLICATION TO CARBON-13, NUCLEAR MAGNETIC RESONANCE SHIFTS

Chemischer Informationsdienst ◽

10.1002/chin.197438054 ◽

1974 ◽

Vol 5 (38) ◽

pp. no-no

Author(s):

S. FLISZAR ◽

A. GOURSOT ◽

H. DUGAS

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Population Analysis ◽

Charge Distributions ◽

Chemical Effects ◽

Analysis Application ◽

Nuclear Magnetic

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Charge distributions and chemical effects. XLII. Atomic charges and their role in energy calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.560290303 ◽

1986 ◽

Vol 29 (3) ◽

pp. 305-310 ◽

Cited By ~ 3

Author(s):

S. Fliszár

Keyword(s):

Atomic Charges ◽

Energy Calculations ◽

Charge Distributions ◽

Chemical Effects

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Charge distributions and chemical effects. 13. Ab initio study of the charge density-carbon-13 nuclear magnetic resonance shift correlation for ethylenic carbon atoms

Journal of the American Chemical Society ◽

10.1021/ja00479a010 ◽

1978 ◽

Vol 100 (11) ◽

pp. 3312-3315 ◽

Cited By ~ 30

Author(s):

Herve Henry ◽

Sandor Fliszar

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Charge Density ◽

Ab Initio ◽

Ab Initio Study ◽

Charge Distributions ◽

Resonance Shift ◽

Chemical Effects ◽

Ethylenic Carbon ◽

Nuclear Magnetic Resonance Shift

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Valence Electron Structure Analysis of Intrinsic Hardness for Diamond and c-BN

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.554-556.687 ◽

2012 ◽

Vol 554-556 ◽

pp. 687-690

Author(s):

Xiao Jun Zhang ◽

Bin Gao ◽

Peng Fei Cheng

Keyword(s):

Slip System ◽

Chemical Bond ◽

Structure Analysis ◽

Valence Electron ◽

Covalent Bond ◽

Electron Structure ◽

Valence Electron Structure ◽

Plane System ◽

Nature Of Chemical Bond ◽

The Relationship

Based on the Pauling’s nature of chemical bond, the valence electron structures of diamond and c-BN crystals have been constructed. Then the relationship between covalent bond and glide plane system is analyzed. The results show that the hardness of diamond and c-BN is correlated to the covalent electron structure and the slip system of crystals. The hardness for diamond and c-BN so large is explained satisfactory form valence electron structures.

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