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Quantum chemical investigation of HCN/Cu and HNC/Cu gas-phase complexes

✍ Scribed by Elke Hunstock; Birgit Müller; Joachim Stach; Joachim Reinhold


Book ID
113257819
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
345 KB
Volume
282
Category
Article
ISSN
0166-1280

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Investigation on transition States of [A
✍ Nidhi Vyas; Animesh K. Ojha 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 876 KB

## Abstract The ground state geometries of [Alanine (Ala) + M^2+^] [M = Ca, Cu, and Zn) complexes were calculated in gas phase at B3LYP/6‐311++G(d,p) level of theory. Transition states (TSs) between different stable conformers of [Ala + M^2+^] complexes were also calculated. Among the different [Al