Equilibrium molecular structure and intramolecular interactions of picolinic acid hydrazide

被引：7
|
作者：
Kolesnikova, Inna N. [1 ]
Chegodaev, Nikolai A. [1 ]
Sharanov, Pavel Yu. F. [1 ]
Shishkov, IgorF [1 ]
机构：
[1] Lomonosov Moscow State Univ, Chem Dept, Leninsky Gory 1, Moscow 119991, Russia
来源：
CHEMICAL PHYSICS LETTERS | 2022年 / 793卷
基金：
俄罗斯基础研究基金会;
关键词：
Picolinic acid hydrazide; Gas-phase electron diffraction; Equilibrium molecular structure; Intramolecular interactions; Standard enthalpy of formation in the gas; phase; PYRAZINAMIDE; ATOMS; APPROXIMATION; BORON;
D O I：
10.1016/j.cplett.2022.139447
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Conformational composition and molecule structure of gaseous picolinic acid hydrazide (picolinohydrazide) have been investigated for the first time by means of joint application of gas electron diffraction and quantum chemical calculations. Semi-experimental equilibrium molecular parameters of the prevailing conformer possessing C-s symmetry have been determined. The standard enthalpy of formation of gaseous picolinohydrazide has been estimated using G4 theory. The intermolecular interactions stabilizing major conformation of free picolinohydrazide have been discussed using the results of NBO, AIM and NCI analyses. The structure of gaseous picolinohydrazide was found to be different from that of the solid phase.
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页数：6
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