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Ab initio study of the structure of, and double proton exchange in, 1,4-dihydroxy-2,3-diformylbuta-1,3-diene

โœ Scribed by Tatyana N. Gribanova; Ruslan M. Minyaev; Vladimir I. Minkin

Book ID
111709586
Publisher
Royal Society of Chemistry
Year
1998
Tongue
English
Weight
191 KB
Volume
8
Category
Article
ISSN
0959-9436

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Ab initio Study of Electronic Structure
Ab initio Study of Electronic Structure and Properties of Crystalline of 1,5-Diamino-1,2,3,4-tetrazole
โœ Jing Shang; Jianguo Zhang; Tonglai Zhang; Yuanjie Shu; Shaowen Zhang; Huisheng H ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 120 KB

Density functional method was applied to study 1,5-diamino-1,2,3,4-tetrazole (DAT, CH 4 N 6 ) in both gaseous and bulk states. The banding and electronic structures of crystalline have been investigated at DFT-B3LYP/ 6-311G\*\* level of theory. Relaxed crystal structure compares well with experiment