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Theoretical study on the nature of S···H and O ··· H hydrogen bonds

✍ Scribed by Kaur, Damanjit; Aulakh, Darpandeep; Khanna, Shweta; Singh, Harpreet


Book ID
121459956
Publisher
Taylor and Francis Group
Year
2014
Tongue
English
Weight
892 KB
Volume
35
Category
Article
ISSN
1741-5993

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Theoretical study of (XYO⋯H⋯OXY)+ (X, Y=
✍ Asit K. Chandra; Thérèse Zeegers-Huyskens 📂 Article 📅 2004 🏛 Elsevier Science 🌐 English ⚖ 242 KB

The hydrogen bonds in (XYO Fl, Cl) are investigated theoretically by using DFT-type B3LYP functional with the 6-311þþG(2d, 2p) basis set. The optimized geometries, binding energies, harmonic vibrational frequencies and intensities, and the natural charges on the different atoms are calculated. The p