A density functional study of 17O, 14N and 2H electric field gradient tensors in the real crystalline structure of α-glycine

A theoretical study of 17O, 14N and 2H nuclear quadrupole coupling tensors in the real crystalline structure of acetaminophen

“…For example, g Q value of the H(1) remains practically unchanged from the monomer to the target molecule in the pentamer model. Recently, we have observed a sim- ilar result for the 2 H asymmetry parameters in a-glycine [18].…”

“…Although the experimental studies are essential in obtaining information about the HBs, combining them with theoretical calculations can leads to better interpretation of experimental EFG tensors. Our previous theoretical studies on the amino acids, peptides and nucleic acids demonstrated the influence of hydrogen bonding interactions on the 2 H, 14 N and 17 O NQR parameters [15][16][17][18]. Moreover, Wu et al investigated theoretically 17 O NMR and NQR tensors for secondary amide functional groups in the crystal structure of acetanilide, benzanilide and N-methylbenzamide.…”

A theoretical study on the characteristics of the intermolecular interactions in the active site of human androsterone sulphotransferase: DFT calculations of NQR and NMR parameters and QTAIM analysis

“…Nuclear quadrupole resonance (NQR) and nuclear magnetic resonance (NMR) spectroscopies are the most versatile and powerful techniques to study the properties of various types of the HB interactions [19,20]. Electric field gradient (EFG) and chemical shielding (CS) tensors are highly sensitive to the electron distribution around those quadrupole nuclei, e.g., 2 H, 17 O, and 14 N, and magnetic nuclei, e.g., 1 H, 13 C, 17 O, and 15 N, respectively, which contribute to the HB interactions in the hydrogen-bonded systems [21][22][23]. Furthermore, it is well known that traditional quantum chemistry codes are able to compute CS and EFG tensors [19,20].…”

A computational NQR study on the hydrogen‐bonded lattice of cytosine‐5‐acetic acid

“…High-level quantum chemical calculations can also reproduce reliable NQR parameters which these results can either predict or interpret the experimental measurements. [3][4][5] However, since the EFG tensors are very sensitive to the electrostatic environment at the sites of quadrupole nuclei considering a proper model system in calculations, especially including hydrogen-bonding (HB) interactions, is a crucial step to evaluate reliable NQR parameters. 6,7 Very soon after the pioneering work of Watson and Crick 8 who indicated the key role of HB interactions in the nucleobase pairing stabilization in living cells, numerous studies employing various techniques, and also NQR, were performed to investigate these interactions in the nucleobases and the related compounds.…”