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Atomic charges in conformers of gaseous glycine

✍ Scribed by L.F Pacios; P.C Gómez

Book ID
114141476
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
251 KB
Volume
544
Category
Article
ISSN
0166-1280

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Ab initio geometry optimizations were performed on gaseous protonated glycine using the second-order Møller᎐Plesset perturbation theory with the 6-31G\*, 6-31G\*\*, 6-31qG\*\*, and 6-311qG\*\* basis sets. Eight energy minima and 12 saddle points in the low-energy region of the electronic potential e

Intramolecular interactions and intramol
Intramolecular interactions and intramolecular hydrogen bonding in conformers of gaseous glycine
✍ L. F. Pacios; P. C. Gómez 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 248 KB

## Abstract __Ab initio__ calculations at the MP2/6‐311++G\*\* level of theory led recently to the identification of 13 stable conformers of gaseous glycine with relative energies within 11 kcal/mol. The stability of every structure depends on subtle intramolecular effects arising from conformation