Are the bond angles of water molecules in crystal structures reliable? Joint cambridge structural database and ab-initio calculation analysis
Аутори
Milovanović, Milan R.![](/themes/MirageCherry/images/orcid.png)
Živković, Jelena M.
Ninković, Dragan B.
Stanković, Ivana M.
Zarić, Snežana D.
![](/themes/MirageCherry/images/orcid.png)
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Water molecule is omnipresent in nature. Due to polar structure and ability for hydrogen bonding water molecule plays important role in many life processes as well as in packing of small molecules crystal structures. Over the past decades, the structure of water molecule has been intensively studied [1,2]. It has been found that a free water molecule in gas phase has the bond angle (H–O–H) of 104.52 ± 0.05° [3], while the bond angle of crystalline hydrates from over 40 structures solved by neutron diffraction analysis is in range from 102.50° to 115.25° [4]. Spectroscopic potential energy surface based calculations showed that equilibrium structure of water molecule has the bond angle of 104.501°± 0.005 [5].
In this study, we performed an analysis of water containing structures archived in Cambridge Structural Database (CSD) as well as ab-initio calculations on a range of bond angles of water molecule.
Results of analysis of structures solved by neutron as well as by X-ray diffracti...on analysis with R factor ≤ 0.1 showed that there is a large discrepancy of the bond angle values from the ideal one(s). Namely, the range of the bond angle in neutron solved structures is 79.76–141.64° while in X-ray solved structures is 17.03–180.00°. By calculating the energy protentional curve of the bond angle change it is shown the bond angles beyond the range of ca. 93.0–116.0° are rather doubtful. Accordingly, it would lead to at least 15% of X-ray solved structures that contain questionable water molecule geometries.
Извор:
26th Conference of the Serbian Crystallographic Society, June 27–28rd, 2019 Silver lake, Serbia, 2019, 34-35Издавач:
- Belgrade : Serbian Crystallographic Society
Колекције
Институција/група
Inovacioni centar / Innovation CentreTY - CONF AU - Milovanović, Milan R. AU - Živković, Jelena M. AU - Ninković, Dragan B. AU - Stanković, Ivana M. AU - Zarić, Snežana D. PY - 2019 UR - http://cherry.chem.bg.ac.rs/handle/123456789/6359 AB - Water molecule is omnipresent in nature. Due to polar structure and ability for hydrogen bonding water molecule plays important role in many life processes as well as in packing of small molecules crystal structures. Over the past decades, the structure of water molecule has been intensively studied [1,2]. It has been found that a free water molecule in gas phase has the bond angle (H–O–H) of 104.52 ± 0.05° [3], while the bond angle of crystalline hydrates from over 40 structures solved by neutron diffraction analysis is in range from 102.50° to 115.25° [4]. Spectroscopic potential energy surface based calculations showed that equilibrium structure of water molecule has the bond angle of 104.501°± 0.005 [5]. In this study, we performed an analysis of water containing structures archived in Cambridge Structural Database (CSD) as well as ab-initio calculations on a range of bond angles of water molecule. Results of analysis of structures solved by neutron as well as by X-ray diffraction analysis with R factor ≤ 0.1 showed that there is a large discrepancy of the bond angle values from the ideal one(s). Namely, the range of the bond angle in neutron solved structures is 79.76–141.64° while in X-ray solved structures is 17.03–180.00°. By calculating the energy protentional curve of the bond angle change it is shown the bond angles beyond the range of ca. 93.0–116.0° are rather doubtful. Accordingly, it would lead to at least 15% of X-ray solved structures that contain questionable water molecule geometries. PB - Belgrade : Serbian Crystallographic Society C3 - 26th Conference of the Serbian Crystallographic Society, June 27–28rd, 2019 Silver lake, Serbia T1 - Are the bond angles of water molecules in crystal structures reliable? Joint cambridge structural database and ab-initio calculation analysis SP - 34 EP - 35 UR - https://hdl.handle.net/21.15107/rcub_cherry_6359 ER -
@conference{ author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan B. and Stanković, Ivana M. and Zarić, Snežana D.", year = "2019", abstract = "Water molecule is omnipresent in nature. Due to polar structure and ability for hydrogen bonding water molecule plays important role in many life processes as well as in packing of small molecules crystal structures. Over the past decades, the structure of water molecule has been intensively studied [1,2]. It has been found that a free water molecule in gas phase has the bond angle (H–O–H) of 104.52 ± 0.05° [3], while the bond angle of crystalline hydrates from over 40 structures solved by neutron diffraction analysis is in range from 102.50° to 115.25° [4]. Spectroscopic potential energy surface based calculations showed that equilibrium structure of water molecule has the bond angle of 104.501°± 0.005 [5]. In this study, we performed an analysis of water containing structures archived in Cambridge Structural Database (CSD) as well as ab-initio calculations on a range of bond angles of water molecule. Results of analysis of structures solved by neutron as well as by X-ray diffraction analysis with R factor ≤ 0.1 showed that there is a large discrepancy of the bond angle values from the ideal one(s). Namely, the range of the bond angle in neutron solved structures is 79.76–141.64° while in X-ray solved structures is 17.03–180.00°. By calculating the energy protentional curve of the bond angle change it is shown the bond angles beyond the range of ca. 93.0–116.0° are rather doubtful. Accordingly, it would lead to at least 15% of X-ray solved structures that contain questionable water molecule geometries.", publisher = "Belgrade : Serbian Crystallographic Society", journal = "26th Conference of the Serbian Crystallographic Society, June 27–28rd, 2019 Silver lake, Serbia", title = "Are the bond angles of water molecules in crystal structures reliable? Joint cambridge structural database and ab-initio calculation analysis", pages = "34-35", url = "https://hdl.handle.net/21.15107/rcub_cherry_6359" }
Milovanović, M. R., Živković, J. M., Ninković, D. B., Stanković, I. M.,& Zarić, S. D.. (2019). Are the bond angles of water molecules in crystal structures reliable? Joint cambridge structural database and ab-initio calculation analysis. in 26th Conference of the Serbian Crystallographic Society, June 27–28rd, 2019 Silver lake, Serbia Belgrade : Serbian Crystallographic Society., 34-35. https://hdl.handle.net/21.15107/rcub_cherry_6359
Milovanović MR, Živković JM, Ninković DB, Stanković IM, Zarić SD. Are the bond angles of water molecules in crystal structures reliable? Joint cambridge structural database and ab-initio calculation analysis. in 26th Conference of the Serbian Crystallographic Society, June 27–28rd, 2019 Silver lake, Serbia. 2019;:34-35. https://hdl.handle.net/21.15107/rcub_cherry_6359 .
Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan B., Stanković, Ivana M., Zarić, Snežana D., "Are the bond angles of water molecules in crystal structures reliable? Joint cambridge structural database and ab-initio calculation analysis" in 26th Conference of the Serbian Crystallographic Society, June 27–28rd, 2019 Silver lake, Serbia (2019):34-35, https://hdl.handle.net/21.15107/rcub_cherry_6359 .