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
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 - http://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 . .
