Appraisal of Individual Hydrogen Bond Strengths and Cooperativity in Ammonia Clusters via Molecular Tailoring Approach

2021 ◽  
Author(s):  
Mini Bharati Ahirwar ◽  
Deepak M. Patkar ◽  
Itee M. Yadav ◽  
Milind Deshmukh
Keyword(s):  
Hydrogen Bond ◽  
Bond Strengths ◽  
Ammonia Clusters ◽  
Molecular Tailoring

In this work, we propose and test a method, based on the molecular tailoring approach (MTA), for the evaluation of individual hydrogen bond (HB) energies in ammonia (NH3)n clusters. This...

Competing Intramolecular Hydrogen Bond Strengths and Intermolecular Interactions in the 4-Aminobutanol–Water Complex

2018 ◽  
Vol 122 (43) ◽  
pp. 8505-8510 ◽  
Author(s):  
Jenna A. Hohl ◽  
Michael W. Harris ◽  
Nina Strasser ◽  
Anne-Marie Kelterer ◽  
Richard J. Lavrich
Keyword(s):  
Hydrogen Bond ◽  
Intermolecular Interactions ◽  
Intramolecular Hydrogen Bond ◽  
Water Complex ◽  
Bond Strengths ◽  
Intramolecular Hydrogen

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.

scholarly journals Hydrogen bond donors and acceptors are generally depolarized in α‐helices as revealed by a molecular tailoring approach

2019 ◽  
Author(s):  
Hiroko X. Kondo ◽  
Ayumi Kusaka ◽  
Colin K. Kitakawa ◽  
Jinta Onari ◽  
Shusuke Yamanaka ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Molecular Tailoring ◽  
Hydrogen Bond Donors

Anion-alcohol hydrogen bond strengths in the gas phase

1984 ◽  
Vol 106 (17) ◽  
pp. 4660-4667 ◽  
Author(s):  
Gary Caldwell ◽  
Melvin D. Rozeboom ◽  
Jeffrey P. Kiplinger ◽  
John E. Bartmess
Keyword(s):  
Hydrogen Bond ◽  
Gas Phase ◽  
Bond Strengths
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