Indirect Nuclear 15N–15N Scalar Coupling through a Hydrogen Bond: Dependence on Structural Parameters Studied by Quantum Chemistry Tools

2013 ◽  
Vol 117 (38) ◽  
pp. 9235-9244 ◽  
Author(s):  
Anežka Křístková ◽  
James R. Asher ◽  
Vladimir G. Malkin ◽  
Olga L. Malkina
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemistry ◽  
Structural Parameters ◽  
Scalar Coupling

Formation and distortion of iodidoantimonates(III): the first isolated [SbI6]3−octahedron

2017 ◽  
Vol 73 (3) ◽  
pp. 432-442 ◽  
Author(s):  
Maciej Bujak
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Crystal Engineering ◽  
Structural Parameters ◽  
Hybrid Structure ◽  
Organic Hybrid ◽  
Hydrogen Bond Interactions ◽  
Different Types ◽  
Spatial Dimensions ◽  
Induced Changes

The ability to intentionally construct, through different types of interactions, inorganic–organic hybrid materials with desired properties is the main goal of inorganic crystal engineering. The primary deformation, related to intrinsic interactions within inorganic substructure, and the secondary deformation, mainly caused by the hydrogen bond interactions, are both responsible for polyhedral distortions of halogenidoantimonates(III) with organic cations. The evolution of structural parameters, in particular the Sb—I secondary- and O/N/C—H...I hydrogen bonds, as a function of temperature assists in understanding the contribution of those two distortion factors to the irregularity of [SbI6]3−polyhedra. In tris(piperazine-1,4-diium) bis[hexaiodidoantimonate(III)] pentahydrate, (C4H12N2)3[SbI6]2·5H2O (TPBHP), where the isolated [SbI6]3–units were found, distortion is governed only by O/N/C—H...I hydrogen bonds, whereas in piperazine-1,4-diium bis[tetraiodidoantimonate(III)] tetrahydrate, (C4H12N2)[SbI4]2·4H2O (PBTT), both primary and O—H...I secondary factors cause the deformation of one-dimensional [{SbI4}n]n−chains. The larger in spatial dimensions piperazine-1,4-diium cations, in contrast to the smaller water of crystallization molecules, do not significantly contribute to the octahedral distortion, especially in PBTT. The formation of isolated [SbI6]3−ions in TPBHP is the result of specific second coordination sphere hydrogen bond interactions that stabilize the hybrid structure and simultaneously effectively separate and prevent [SbI6]3−units from mutual interactions. The temperature-induced changes, further supported by the analysis of data retrieved from the Cambridge Structural Database, illustrate the significance of both primary and secondary distortion factors on the deformation of octahedra. Also, a comparison of packing features in the studied hybrids with those in the non-metal containing piperazine-1,4-diium diiodide diiodine (C4H12N2)I2·I2(PDD) confirms the importance and hierarchy of different types of interactions.

Understanding the Hydrogen Bond Using Quantum Chemistry

1996 ◽  
Vol 29 (11) ◽  
pp. 536-543 ◽  
Author(s):  
Mark S. Gordon ◽  
Jan H. Jensen
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemistry

Observation ofOH…N scalar coupling across a hydrogen bond in nocathiacin I

2007 ◽  
Vol 45 (6) ◽  
pp. 447-450 ◽  
Author(s):  
Xiaohua Stella Huang ◽  
Xiaohong Liu ◽  
Keith L. Constantine ◽  
John E. Leet ◽  
Vikram Roongta
Keyword(s):  
Hydrogen Bond ◽  
Scalar Coupling

THEORETICAL STUDIES OF HYDROGEN BONDING INTERACTION BETWEEN TRIMETHYLAMINE AND SUBSTITUTED PHENOLS, INFLUENCE OF THE SUBSTITUENTS ON THE HYDROGEN BOND PROPERTIES AND THE VIBRATIONAL SPECTRUM

2008 ◽  
Vol 07 (06) ◽  
pp. 1171-1186 ◽  
Author(s):  
SALMA PARVEEN ◽  
SUBOJIT DAS ◽  
ASIT K. CHANDRA ◽  
THERESE ZEEGERS-HUYSKENS
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Density Functional ◽  
Structural Changes ◽  
Structural Parameters ◽  
Basis Set ◽  
Bond Properties ◽  
Substituted Phenols ◽  
Hydrogen Bond Formation ◽  
Donor And Acceptor

Hydrogen bonding interactions between trimethylamine (TMA) and a series of para substituted phenols (X– C 6 H 4 OH , X = H , CH 3, NH 2, Cl , CN , and NO 2) are studied by using density functional theory with the hybrid B3LYP functional and the 6-31++G(d,p) basis set. Both electron donor and acceptor substituents (X) are chosen to study systematically the relation between the proton donor ability of the phenols and the strength of the OH … N hydrogen bond. The effect of hydrogen bonding on spectral and structural parameters and their inter relation are discussed. The natural bond orbital (NBO) analysis (occupation of σ* orbitals, hyperconjugative energies and atomic charges) is also carried out to elucidate the reason behind the spectral and structural changes due to hydrogen bond formation. Several correlations between hydrogen bond strength and bond properties are discussed.

scholarly journals Residence Times of Molecular Complexes in Solution from NMR Data of Intermolecular Hydrogen-Bond Scalar Coupling

2016 ◽  
Vol 7 (5) ◽  
pp. 820-824 ◽  
Author(s):  
Levani Zandarashvili ◽  
Alexandre Esadze ◽  
Catherine A. Kemme ◽  
Abhijnan Chattopadhyay ◽  
Dan Nguyen ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Intermolecular Hydrogen Bond ◽  
Molecular Complexes ◽  
Scalar Coupling ◽  
Residence Times ◽  
Nmr Data

Scalar Coupling Across the Hydrogen Bond in 1,3- and 1,4-Diols

2000 ◽  
Vol 2 (14) ◽  
pp. 2077-2080 ◽  
Author(s):  
Matthew Fierman ◽  
Alshakim Nelson ◽  
Saeed I. Khan ◽  
Michael Barfield ◽  
Daniel J. O'Leary
Keyword(s):  
Hydrogen Bond ◽  
Scalar Coupling
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