An ab initio study of the structure, tautomerism and molecular properties of the C- and N-amino-1,2,4-triazoles

Journal of Molecular Structure

Volumn 705, Issue 1-3, 2004, Pages 177-187

  Palmer, Michael H ^a   Christen, Dines ^b  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b UNIVERSITY OF TÜBINGEN   (Germany)

Author keywords

1,2,4 Triazole; Ab initio MP2 calculations; Amino 1,2,4 triazoles; Dipole moments; Equilibrium structure; Nuclear quadrupole coupling constants

Indexed keywords

1,2,4 TRIAZOLE DERIVATIVE; 4 AMINO 4H 1,2,4 TRIAZOLE; 5 AMINO 1H 1,2,4 TRIAZOLE; AMITROLE; NITROGEN; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CONFORMATION; DIPOLE; DRUG STRUCTURE; ELECTRIC FIELD; ENERGY; METHODOLOGY; MICROWAVE RADIATION; POLARIZATION; SUBSTITUTION REACTION; VAPOR PRESSURE;

EID: 4444244937     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2004.07.001     Document Type: Article

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