Quadrupole coupling constants in linear (HCN)n clusters: Theoretical and experimental evidence for cooperativity effects in C–H⋅⋅⋅N hydrogen bonding

1995 ◽  
Vol 103 (1) ◽  
pp. 348-352 ◽  
Author(s):  
B. F. King ◽  
T. C. Farrar ◽  
F. Weinhold
Keyword(s):  
Hydrogen Bonding ◽  
Experimental Evidence ◽  
Coupling Constants ◽  
Quadrupole Coupling ◽  
Cooperativity Effects

scholarly journals Cooperativity between the hydrogen bonding and σ-hole interaction in linear NCX···(NCH)n=2–5 and O3Z···(NCH)n=2–5 complexes (X = Cl, Br; Z = Ar, Kr): a comparative study

2017 ◽  
Vol 95 (5) ◽  
pp. 537-546 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Hossein Kiani
Keyword(s):  
Hydrogen Bonding ◽  
Coupling Constants ◽  
Interaction Energies ◽  
Cooperative Effects ◽  
Orbital Interactions ◽  
Quadrupole Coupling ◽  
Bonding Properties ◽  
Cooperativity Effects ◽  
Nuclear Quadrupole ◽  
Substantial Change

Quantum chemical calculations are performed to investigate the cooperativity of hydrogen bonding with halogen or aerogen bonding interactions in linear NCX···(NCH)n=2–5 and O3Z···(NCH)n=2–5 clusters, where X = Cl, Br and Z = Ar, Kr. To understand the cooperativity mechanism in these systems, the corresponding binary NCX···NCH and O3Z···NCH complexes are also considered. The binding distances, interaction energies, and bonding properties of the NCX···(NCH)n=2–5 and O3Z···(NCH)n=2–5 clusters are analyzed in detail. It is found that the cooperative effects in the hydrogen bonding tend to strengthen X···N and Z···N interactions. For both NCX···(NCH)n and O3Z···(NCH)n clusters, a small bond shrinkage is observed from n = 4 to n = 5, which suggests that the cooperativity effects are almost saturated in the larger clusters (n > 5). As the size of the X or Z atom is increased, the magnitude of the cooperative energy in these systems is also increased, which is mainly ascribed to changes in electrostatic potentials and orbital interactions. Our results indicate that the cooperative effects lead to a substantial change in the 14N nuclear quadrupole coupling constants of the NCH molecule.

scholarly journals Hydrogen Bonding Between Ions of Like Charge in Ionic Liquids Characterized by NMR Deuteron Quadrupole Coupling Constants—Comparison with Salt Bridges and Molecular Systems

2019 ◽  
Vol 131 (49) ◽  
pp. 18027-18035 ◽  
Author(s):  
Alexander E. Khudozhitkov ◽  
Jan Neumann ◽  
Thomas Niemann ◽  
Dzmitry Zaitsau ◽  
Peter Stange ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Coupling Constants ◽  
Salt Bridges ◽  
Molecular Systems ◽  
Quadrupole Coupling

Simultaneous determination of deuteron quadrupole coupling constants and rotational correlation times: the model case of hydrogen bonded ionic liquids

2019 ◽  
Vol 21 (46) ◽  
pp. 25597-25605
Author(s):  
A. E. Khudozhitkov ◽  
V. Overbeck ◽  
P. Stange ◽  
A. Strate ◽  
D. Zaitsau ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Relaxation Time ◽  
Coupling Constants ◽  
Model Case ◽  
Correlation Times ◽  
Anisotropic Motion ◽  
Quadrupole Coupling ◽  
Rotational Correlation Times

We show that deuteron quadrupole coupling constants, and reorientational correlation times of molecular bonds N–D that are involved in hydrogen bonding, can be determined from NMR T1 relaxation time experiments simultaneously by assuming anisotropic motion.

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