Proton affinities of substituted cyanides

Stephen Marriott; Ronald D. Topsom; Carlito B. Lebrilla; Ilmar Koppel; Masaaki Mishima; Robert W. Taft

doi:10.1016/0166-1280(86)80092-6

Proton affinities of substituted cyanides

Stephen Marriott, Ronald D. Topsom, Carlito B. Lebrilla, Ilmar Koppel, Masaaki Mishima, Robert W. Taft

Chemistry

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

31 Scopus citations

Abstract

Molecular orbital calculations at the ab initio STO-3G, 3-21G, 4-31G, and 6-31G* bases have been made for the relative proton affinities of an extended series of substituted cyanides, XCN. It is shown that geometry optimization at the 3-21G level is adequate and that 3-21G//3-21G calculations give very similar results to those obtained at the 6-31G*//3-21G level, except for X = Cl. Gas phase proton affinities are reported for many of the XCN compounds and these values are compared with the calculated results. Agreement between theory and experiment is excellent, except for some substituents which exert large field inductive effects.

Original language	English (US)
Pages (from-to)	133-141
Number of pages	9
Journal	Journal of Molecular Structure: THEOCHEM
Volume	137
Issue number	1-2
DOIs	https://doi.org/10.1016/0166-1280(86)80092-6
State	Published - May 1 1986

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Computational Theory and Mathematics
Atomic and Molecular Physics, and Optics

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title = "Proton affinities of substituted cyanides",

abstract = "Molecular orbital calculations at the ab initio STO-3G, 3-21G, 4-31G, and 6-31G* bases have been made for the relative proton affinities of an extended series of substituted cyanides, XCN. It is shown that geometry optimization at the 3-21G level is adequate and that 3-21G//3-21G calculations give very similar results to those obtained at the 6-31G*//3-21G level, except for X = Cl. Gas phase proton affinities are reported for many of the XCN compounds and these values are compared with the calculated results. Agreement between theory and experiment is excellent, except for some substituents which exert large field inductive effects.",

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T1 - Proton affinities of substituted cyanides

AU - Marriott, Stephen

AU - Topsom, Ronald D.

AU - Lebrilla, Carlito B.

AU - Koppel, Ilmar

AU - Mishima, Masaaki

AU - Taft, Robert W.

PY - 1986/5/1

Y1 - 1986/5/1

N2 - Molecular orbital calculations at the ab initio STO-3G, 3-21G, 4-31G, and 6-31G* bases have been made for the relative proton affinities of an extended series of substituted cyanides, XCN. It is shown that geometry optimization at the 3-21G level is adequate and that 3-21G//3-21G calculations give very similar results to those obtained at the 6-31G*//3-21G level, except for X = Cl. Gas phase proton affinities are reported for many of the XCN compounds and these values are compared with the calculated results. Agreement between theory and experiment is excellent, except for some substituents which exert large field inductive effects.

AB - Molecular orbital calculations at the ab initio STO-3G, 3-21G, 4-31G, and 6-31G* bases have been made for the relative proton affinities of an extended series of substituted cyanides, XCN. It is shown that geometry optimization at the 3-21G level is adequate and that 3-21G//3-21G calculations give very similar results to those obtained at the 6-31G*//3-21G level, except for X = Cl. Gas phase proton affinities are reported for many of the XCN compounds and these values are compared with the calculated results. Agreement between theory and experiment is excellent, except for some substituents which exert large field inductive effects.

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Proton affinities of substituted cyanides

Abstract

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