Electronic structure and driving forces in -cyclodextrin:butylparaben inclusion complexes

DOI10.1016/J.PHYSLETA.2008.03.046zbMATH Open1221.81211OpenAlexW1991631326MaRDI QIDQ716796FDOQ716796

Authors: Diana Bogdan 

Publication date: 27 September 2011

Published in: Physics Letters. A (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.physleta.2008.03.046

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zbMATH Keywords

molecular dynamicselectronic structureDFT\(\alpha \)-cyclodextrinbutylparabenMorokuma-Kitaura energy decomposition

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55)

Cited In (3)

• Theoretical Studies of Structures of Vanadate Complexes in Aqueous Solution
• Analysis of weak intermolecular interactions through PIXEL and Hirshfeld surface in hydrous and anhydrous crystal structures of 7-hydroxy-4-methyl coumarin
• Bond energy and electronic structure in M-Bis-terpyridine complexes (M=Os, Co and Ru)

Uses Software

• GAUSSIAN

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