Theoretical estimation of the sublimation enthalpy of azoles

Theoretical estimation of the sublimation enthalpy of azoles Full article

Journal

Russian Chemical Bulletin
ISSN: 1573-9171 , E-ISSN: 1066-5285

Output data

Year: 2021, Volume: 70, Number: 10, Pages: 1893-1899 Pages count : 7 DOI: 10.1007/s11172-021-3293-1

Authors

Baraboshkin N.M. ¹ , Stratulat A.-M. ^1,2 , Pivina T.S. ¹

Affiliations

1	N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow (Russian Federation)
2	D. I. Mendeleev University of Chemical Technology of Russia, Moscow, Russian Federation

The crystal structures of number of azoles were modeled using the quantum chemical and Atom-Atom potential methods. The crystal packing was carried out by the local minimization of the crystal structure in the experimental space group, for which purpose the energy of the crystalline lattice was described by a set of van der Waals interactions in the form of the Buckingham 6-exp potential and Coulomb electrostatic interactions. The enthalpies of sublimation of the calculated and experimental crystals are satisfactorily consistent. The prediction for the compounds with earlier unknown enthalpies of sublimation was performed on the basis of the obtained data.

Baraboshkin N.M. , Stratulat A.-M. , Pivina T.S.
Theoretical estimation of the sublimation enthalpy of azoles
Russian Chemical Bulletin. 2021. V.70. N10. P.1893-1899. DOI: 10.1007/s11172-021-3293-1 WOS Scopus OpenAlex

Web of science:	WOS:000712972400002
Scopus:	2-s2.0-85118339334
OpenAlex:	W3209923633

DB	Citing
OpenAlex	4
Scopus	4
Web of science	4