(Q58445549)

English

The dihydrogen bond in X3C–H⋯H–M complexes (X = F, Cl, Br; M = Li, Na, K). A correlated quantum chemical ab initio and density functional theory study

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scholarly article

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The dihydrogen bond in X3C–H⋯H–M complexes (X = F, Cl, Br; M = Li, Na, K). A correlated quantum chemical ab initio and density functional theory study (English)

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density functional theory

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based on heuristic

inferred from title

object named as

Pavel Hobza

2

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Wiktor Zierkiewicz

1

object named as

Wiktor Zierkiewicz

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language of work or name

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publication date

2004

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Physical Chemistry Chemical Physics

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6

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23

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5288-5296

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An attractive cis-effect of hydride on neighbor ligands: experimental and theoretical studies on the structure and intramolecular rearrangements of Fe(H)2(.eta.2-H2)(PEtPh2)3

1 reference

https://api.crossref.org/works/10.1039%2FB410112J

21 January 2018

Study of the N−H···H−B Dihydrogen Bond Including the Crystal Structure of BH 3 NH 3 by Neutron Diffraction

1 reference

https://api.crossref.org/works/10.1039%2FB410112J

21 January 2018

A new intermolecular interaction: unconventional hydrogen bonds with element-hydride bonds as proton acceptor

1 reference

https://api.crossref.org/works/10.1039%2FB410112J

21 January 2018

An Unconventional Intermolecular Three-Center N–H… H2Re Hydrogen Bond in Crystalline[ReH5(PPh3)3]·indole·C6H6

1 reference

https://api.crossref.org/works/10.1039%2FB410112J

21 January 2018

Dihydrogen bonding: structures, energetics, and dynamics

1 reference

https://api.crossref.org/works/10.1039%2FB410112J

21 January 2018

Density-functional thermochemistry. III. The role of exact exchange

1 reference

https://api.crossref.org/works/10.1039%2FB410112J

21 January 2018

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1 reference

https://api.crossref.org/works/10.1039%2FB410112J

21 January 2018

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

1 reference

https://api.crossref.org/works/10.1039%2FB410112J

21 January 2018

Stereoelectronic effects and general trends in hyperconjugative acceptor ability of sigma bonds

1 reference

https://api.crossref.org/works/10.1039%2FB410112J

21 January 2018

Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

1 reference

https://api.crossref.org/works/10.1039%2FB410112J

21 January 2018

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

1 reference

https://api.crossref.org/works/10.1039%2FB410112J

21 January 2018

Electronic basis of improper hydrogen bonding: a subtle balance of hyperconjugation and rehybridization.

1 reference

https://api.crossref.org/works/10.1039%2FB410112J

21 January 2018

Identifiers

10.1039/B410112J

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