QUANTUM CHEMICAL STUDY GEOMETRICAL AND ELECTRONIC STRUCTURES AMINONITRENE IN SINGLET AND TRIPLET STATES


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Abstract

Ab initio methods MO LCAO SCF using wide basis sets (6-311G(3d, 2p), cc-pVTz) calculated geometric and electronic parameters of the singlet and triplet forms aminonitrene, force field parameters and values ​​of the oscillation frequency, as well as the thermodynamic parameters obtained stability of the singlet and triplet forms aminonitrene.

About the authors

Marina Alexandrovna Troshina

Togliatti State University, Togliatti

Author for correspondence.
Email: bunevresearchgroup@gmail.com

Master of Science, Docent of the chair «Chemistry, Chemical Process and Technology»

Россия

Gennady Ivanovich Ostapenko

Togliatti State University, Togliatti

Email: gostap@tltsu.ru

Doctor of chemistry, professor of the chair «Chemistry, Chemical Process and Technology»

Россия

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