Theoretical study on electronic and vibrational properties of hydrogen bonds in glycine-water clusters

2017 ◽  
Vol 684 ◽  
pp. 53-59 ◽  
Author(s):  
Yulei Shi ◽  
Zhiyuan Zhang ◽  
Wanrun Jiang ◽  
Zhigang Wang
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Study ◽  
Water Clusters ◽  
Vibrational Properties

A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters

2022 ◽  
Vol 141 (1) ◽  
Author(s):  
Senqi Guo ◽  
Chun Zhu ◽  
Guoqing Chen ◽  
Jiao Gu ◽  
Chaoqun Ma ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Study ◽  
Water Clusters ◽  
Intermolecular Hydrogen Bonds

Hydrogen bonds between phthalimide and hydrogen fluoride: A theoretical study

2011 ◽  
Vol 111 (7-8) ◽  
pp. 1387-1394 ◽  
Author(s):  
NatháLia B. de Lima ◽  
Victor H. Rusu ◽  
Mozart N. Ramos
Keyword(s):  
Hydrogen Bonds ◽  
Hydrogen Fluoride ◽  
Theoretical Study

Cooperative vibrational properties of hydrogen bonds in Watson–Crick DNA base pairs

2017 ◽  
Vol 41 (20) ◽  
pp. 12104-12109 ◽  
Author(s):  
Yulei Shi ◽  
Wanrun Jiang ◽  
Zhiyuan Zhang ◽  
Zhigang Wang
Keyword(s):  
Hydrogen Bonds ◽  
Vibrational Properties ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs

For the AT pair, Symst and Strech peaks further shift toward the red, giving the H-bonds an amplified effect (orange arrows).

Vibrational properties of isolated AlAs monolayers embedded in GaAs: a theoretical study of the effects of disorder

1992 ◽  
Vol 56-58 ◽  
pp. 617-621
Author(s):  
Elisa Molinari ◽  
Stefano Baroni ◽  
Paolo Giannozzi ◽  
Stefano de Gironcoli
Keyword(s):  
Theoretical Study ◽  
Vibrational Properties ◽  
Effects Of Disorder

Theoretical study of the protolytic dissociation of HCl in water clusters

2001 ◽  
Vol 115 (1) ◽  
pp. 349-356 ◽  
Author(s):  
Anne Milet ◽  
Cezary Struniewicz ◽  
Robert Moszynski ◽  
Paul E. S. Wormer
Keyword(s):  
Theoretical Study ◽  
Water Clusters

scholarly journals Dynamic porous property in a new heterometallic supramolecular compound

2014 ◽  
Vol 70 (a1) ◽  
pp. C1474-C1474
Author(s):  
Patrice Kenfack ◽  
Emmanuel Wenger ◽  
Slimane Dahaoui ◽  
John Lambi ◽  
Pierrick Durand ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Self Assembly ◽  
Water Clusters ◽  
Chair Conformation ◽  
Unit Cell ◽  
Supramolecular Compounds ◽  
Multifunctional Compounds ◽  
Potential Applications ◽  
One Step ◽  
Mean Vector

Supramolecular compounds have attracted considerable interest to chemists, physicists and materials scientists due to their fascinating structures and potential applications as porosity [1-3] but one of the most appealing aims today, is to build multifunctional compounds. We are interested to rationalize the synthesis of porous heterometallic compounds by self- assembly via hydrogen bonds. In this communication, we present a stacked 2D Catena-{Co(amp)3Cr(ox)3.6H2O} (amp = 2-picolylamine, ox=oxalate). It is built by layers in which both (Co(amp)3+ (D) and Cr(ox)3- ( A)) ionic units are linked in a repeating DADADA...pattern along both the a and c axis with four and two hydrogen bonds respectively. These layers host very well resolved dodecameric discrete ring water clusters (R12) built by six independent molecules located around the centrosymmetric Wyckoff position's of the P21/n space group in which the compound crystallizes. The clusters are ranged along the [001] direction, occupy 807.6 Å3 (23.9%) of the unit cell and have a chair conformation via 10 hydrogen bonds. The dehydration process of the compound occurs in one step around 77oC and the dehydrated compound remains crystalline although all framework atoms move by 2.25 Å along a mean vector (dm= 2.21 i + 0.17 j + 0.37 k) during the process. The unit cell is then reduced by 12.34 % along a, 12.22% along b and 2. 03% along c reducing V by 22.03%. By exposure to air, the regeneration of the compound needs 90 min, following the first kinetic Avrami's model.

scholarly journals Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24

2016 ◽  
Vol 18 (29) ◽  
pp. 19746-19756 ◽  
Author(s):  
Suehiro Iwata ◽  
Dai Akase ◽  
Misako Aida ◽  
Sotiris S. Xantheas
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Nearest Neighbor ◽  
Water Clusters ◽  
Hydrogen Donor ◽  
Donor And Acceptor ◽  
Bond Strengths

Comparison of the sum of the characteristic factors for some of the typical hydrogen donor and acceptor pairs with the CT term/kJ mol−1 (the upper value) and the O⋯O distance/in cubic (H2O)8.

Structural and Vibrational Properties of Iodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study

2017 ◽  
Vol 121 (41) ◽  
pp. 7917-7924 ◽  
Author(s):  
Michael H. Palmer ◽  
Malgorzata Biczysko ◽  
Kirk A. Peterson ◽  
Christopher S. Stapleton ◽  
Simon P. Wells
Keyword(s):  
Theoretical Study ◽  
Vibrational Properties ◽  
Infrared Spectral
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