Semiempirical calculations of anti/gauche enthalpy differences in acyclic cyano-derivatives

C. Jaime; F. López-Calahorra; N. Santaló; D. Velasco

doi:10.1016/0166-1280(89)87067-8

Semiempirical calculations of anti/gauche enthalpy differences in acyclic cyano-derivatives

C. Jaime, F. López-Calahorra, N. Santaló, D. Velasco

Department of Chemistry

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

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Abstract

The conformational enthalpy differences between anti and gauche confonners in several acyclic compounds containing a cyano group have been obtained by semiempirical molecular orbital calculations (MNDO, AM1). Both theoretical methods show that the anti conformer is the most stable, while experimentally gauche predominates. Correction factors of 0.84 and 0.87 kcal mol-1 for MNDO and AM1 calculations respectively were obtained. © 1989.

Original language	English
Pages (from-to)	113-116
Journal	Journal of Molecular Structure: THEOCHEM
Volume	201
Issue number	C
DOIs	https://doi.org/10.1016/0166-1280(89)87067-8
Publication status	Published - 1 Jan 1989

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title = "Semiempirical calculations of anti/gauche enthalpy differences in acyclic cyano-derivatives",

abstract = "The conformational enthalpy differences between anti and gauche confonners in several acyclic compounds containing a cyano group have been obtained by semiempirical molecular orbital calculations (MNDO, AM1). Both theoretical methods show that the anti conformer is the most stable, while experimentally gauche predominates. Correction factors of 0.84 and 0.87 kcal mol-1 for MNDO and AM1 calculations respectively were obtained. {\textcopyright} 1989.",

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AU - Santaló, N.

AU - Velasco, D.

PY - 1989/1/1

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N2 - The conformational enthalpy differences between anti and gauche confonners in several acyclic compounds containing a cyano group have been obtained by semiempirical molecular orbital calculations (MNDO, AM1). Both theoretical methods show that the anti conformer is the most stable, while experimentally gauche predominates. Correction factors of 0.84 and 0.87 kcal mol-1 for MNDO and AM1 calculations respectively were obtained. © 1989.

AB - The conformational enthalpy differences between anti and gauche confonners in several acyclic compounds containing a cyano group have been obtained by semiempirical molecular orbital calculations (MNDO, AM1). Both theoretical methods show that the anti conformer is the most stable, while experimentally gauche predominates. Correction factors of 0.84 and 0.87 kcal mol-1 for MNDO and AM1 calculations respectively were obtained. © 1989.

U2 - 10.1016/0166-1280(89)87067-8

DO - 10.1016/0166-1280(89)87067-8

M3 - Article

VL - 201

SP - 113

EP - 116

IS - C

ER -

Semiempirical calculations of anti/gauche enthalpy differences in acyclic cyano-derivatives

Abstract

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