Quantum-chemical investigation of the potential-energy surface of the T+CH3NH2 reaction

R. S. Asatryan; I. A. Abronin; A. N. Nesmeyanov

doi:10.1007/BF00952364

Quantum-chemical investigation of the potential-energy surface of the T+CH₃NH₂ reaction

R. S. Asatryan
, I. A. Abronin
, A. N. Nesmeyanov

Department of Mechanical and Aerospace Engineering

University at Buffalo

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

Abstract

According to the data from the calculations by the semiempirical SCF method in the MINDO/3 all-valence electron approximation and by a nonempirical method in the STO-4-31G basis, the reaction of hot T atoms in the T+CH₃NH₂ system most probably takes place according to a mechanism involving the abstraction of an H atom. In the case of "hot" T atoms there is also a possibility of the replacement of the NH₂ group according to a Waiden inversion mechanism or its direct abstraction.

Original language	English
Pages (from-to)	1730-1733
Number of pages	4
Journal	Bulletin of the Academy of Sciences of the USSR Division of Chemical Science
Volume	31
Issue number	9
DOIs	https://doi.org/10.1007/BF00952364
State	Published - Sep 1982

Access to Document

10.1007/BF00952364

Cite this

@article{0e79201132714b4fbce1135e1a2dcd0e,

title = "Quantum-chemical investigation of the potential-energy surface of the T+CH3NH2 reaction",

abstract = "According to the data from the calculations by the semiempirical SCF method in the MINDO/3 all-valence electron approximation and by a nonempirical method in the STO-4-31G basis, the reaction of hot T atoms in the T+CH3NH2 system most probably takes place according to a mechanism involving the abstraction of an H atom. In the case of {"}hot{"} T atoms there is also a possibility of the replacement of the NH2 group according to a Waiden inversion mechanism or its direct abstraction.",

author = "Asatryan, \{R. S.\} and Abronin, \{I. A.\} and Nesmeyanov, \{A. N.\}",

year = "1982",

month = sep,

doi = "10.1007/BF00952364",

language = "English",

volume = "31",

pages = "1730--1733",

journal = "Bulletin of the Academy of Sciences of the USSR Division of Chemical Science",

issn = "0568-5230",

publisher = "Springer New York",

number = "9",

}

TY - JOUR

T1 - Quantum-chemical investigation of the potential-energy surface of the T+CH3NH2 reaction

AU - Asatryan, R. S.

AU - Abronin, I. A.

AU - Nesmeyanov, A. N.

PY - 1982/9

Y1 - 1982/9

N2 - According to the data from the calculations by the semiempirical SCF method in the MINDO/3 all-valence electron approximation and by a nonempirical method in the STO-4-31G basis, the reaction of hot T atoms in the T+CH3NH2 system most probably takes place according to a mechanism involving the abstraction of an H atom. In the case of "hot" T atoms there is also a possibility of the replacement of the NH2 group according to a Waiden inversion mechanism or its direct abstraction.

AB - According to the data from the calculations by the semiempirical SCF method in the MINDO/3 all-valence electron approximation and by a nonempirical method in the STO-4-31G basis, the reaction of hot T atoms in the T+CH3NH2 system most probably takes place according to a mechanism involving the abstraction of an H atom. In the case of "hot" T atoms there is also a possibility of the replacement of the NH2 group according to a Waiden inversion mechanism or its direct abstraction.

UR - https://www.scopus.com/pages/publications/34250232022

U2 - 10.1007/BF00952364

DO - 10.1007/BF00952364

M3 - Article

SN - 0568-5230

VL - 31

SP - 1730

EP - 1733

JO - Bulletin of the Academy of Sciences of the USSR Division of Chemical Science

JF - Bulletin of the Academy of Sciences of the USSR Division of Chemical Science

IS - 9

ER -

Quantum-chemical investigation of the potential-energy surface of the T+CH₃NH₂ reaction

Abstract

Access to Document

Other files and links

Fingerprint

Cite this