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How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface

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2020
Authors
Milovanović, Milan R.
Živković, Jelena M.
Ninković, Dragan
Stanković, Ivana
Zarić, Snežana D.
Article (Published version)
Metadata
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Abstract
Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for energetically low-cost (±1 kcal mol−1) changes of the bond angle and bond lengths in a wide range, from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.
Keywords:
Electron Diffraction / Organofluorine Compound / Cyanocyclohexane
Source:
Physical Chemistry Chemical Physics, 2020, 22, 7, 4138-4143
Publisher:
  • Royal Society of Chemistry
Projects:
  • Noncovalent interactions of pi-systems and their role in molecular recognition (RS-172065)

DOI: 10.1039/C9CP07042G

ISSN: 1463-9076

PubMed: 32037414

WoS: 000518624400041

Scopus: 2-s2.0-85080846849
[ Google Scholar ]
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1
URI
http://cherry.chem.bg.ac.rs/handle/123456789/3977
http://cer.ihtm.bg.ac.rs/handle/123456789/3586
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IHTM

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