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

Authorized Users Only
2020
Authors
Milovanović, Milan R.
Živković, Jelena M.
Ninković, Dragan
Stanković, Ivana
Zarić, Snežana D.
Article (Published version)
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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
Funding / 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 ]
8
8
URI
http://cherry.chem.bg.ac.rs/handle/123456789/3977
https://cer.ihtm.bg.ac.rs/handle/123456789/3586
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Stanković, Ivana
AU  - Zarić, Snežana D.
PY  - 2020
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3977
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3586
AB  - 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.
PB  - Royal Society of Chemistry
T2  - Physical Chemistry Chemical Physics
T1  - How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface
VL  - 22
IS  - 7
SP  - 4138
EP  - 4143
DO  - 10.1039/C9CP07042G
ER  - 
@article{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan and Stanković, Ivana and Zarić, Snežana D.",
year = "2020",
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.",
publisher = "Royal Society of Chemistry",
journal = "Physical Chemistry Chemical Physics",
title = "How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface",
volume = "22",
number = "7",
pages = "4138-4143",
doi = "10.1039/C9CP07042G"
}
Milovanović, M. R., Živković, J. M., Ninković, D., Stanković, I.,& Zarić, S. D.. (2020). How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface. in Physical Chemistry Chemical Physics
Royal Society of Chemistry., 22(7), 4138-4143.
https://doi.org/10.1039/C9CP07042G
Milovanović MR, Živković JM, Ninković D, Stanković I, Zarić SD. How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface. in Physical Chemistry Chemical Physics. 2020;22(7):4138-4143.
doi:10.1039/C9CP07042G .
Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan, Stanković, Ivana, Zarić, Snežana D., "How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface" in Physical Chemistry Chemical Physics, 22, no. 7 (2020):4138-4143,
https://doi.org/10.1039/C9CP07042G . .

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