Ab Initio vs Molecular Mechanics Thermochemistry: Homocubanes

Igor Novak

doi:10.1021/ci0300285

Ab Initio vs Molecular Mechanics Thermochemistry: Homocubanes

Igor Novak

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

The standard enthalpies of formation and strain energies for a series of homocubanes have been investigated by high-level ab initio G3(MP2)/B3LYP method. The relative stabilities of isomers are discussed. The comparison is made between the results of ab initio and molecular mechanics methods with the aim of assessing their performances. The usefulness of high-level calculations for generating thermochemical databases of relatively large molecules (e.g. C11H14) was also demonstrated.

Original language	English
Pages (from-to)	903-906
Number of pages	4
Journal	Journal of Chemical Information and Modeling
Volume	44
Issue number	3
DOIs	https://doi.org/10.1021/ci0300285
Publication status	Published - 2004

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title = "Ab Initio vs Molecular Mechanics Thermochemistry: Homocubanes",

abstract = "The standard enthalpies of formation and strain energies for a series of homocubanes have been investigated by high-level ab initio G3(MP2)/B3LYP method. The relative stabilities of isomers are discussed. The comparison is made between the results of ab initio and molecular mechanics methods with the aim of assessing their performances. The usefulness of high-level calculations for generating thermochemical databases of relatively large molecules (e.g. C11H14) was also demonstrated.",

keywords = "Computational chemistry",

author = "Igor Novak",

note = "Imported on 12 Apr 2017 - DigiTool details were: Journal title (773t) = Journal of Chemical Information and Modeling. ISSNs: 0095-2338; ",

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language = "English",

volume = "44",

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journal = "Journal of Chemical Information and Computer Sciences",

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publisher = "American Chemical Society",

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T1 - Ab Initio vs Molecular Mechanics Thermochemistry

T2 - Homocubanes

AU - Novak, Igor

N1 - Imported on 12 Apr 2017 - DigiTool details were: Journal title (773t) = Journal of Chemical Information and Modeling. ISSNs: 0095-2338;

PY - 2004

Y1 - 2004

N2 - The standard enthalpies of formation and strain energies for a series of homocubanes have been investigated by high-level ab initio G3(MP2)/B3LYP method. The relative stabilities of isomers are discussed. The comparison is made between the results of ab initio and molecular mechanics methods with the aim of assessing their performances. The usefulness of high-level calculations for generating thermochemical databases of relatively large molecules (e.g. C11H14) was also demonstrated.

AB - The standard enthalpies of formation and strain energies for a series of homocubanes have been investigated by high-level ab initio G3(MP2)/B3LYP method. The relative stabilities of isomers are discussed. The comparison is made between the results of ab initio and molecular mechanics methods with the aim of assessing their performances. The usefulness of high-level calculations for generating thermochemical databases of relatively large molecules (e.g. C11H14) was also demonstrated.

KW - Computational chemistry

U2 - 10.1021/ci0300285

DO - 10.1021/ci0300285

M3 - Article

VL - 44

SP - 903

EP - 906

JO - Journal of Chemical Information and Computer Sciences

JF - Journal of Chemical Information and Computer Sciences

SN - 1549-9596

IS - 3

ER -