In this research, we studied the structure, properties and NMR parameters of interaction F2 gas with pristine and 3C-doped (8, 0) zigzag models of boron phosphide nanotubes (BPNTs). in order to reach these aims, we considered four different configurations for adsorption of F2gas on the outer and inner surfaces of BPNTs. The structures of all models were optimized by using density functional the...

Nuclear magnetic resonance (NMR) spectroscopy analyzes the magnetic properties of an active nucleus for physical and chemical determination. Important information about chemical bonding and molecular structure are provided by chemical shifts (δ) and spin-spin coupling parameters.[1,2] The chemical shift (δ) trends for halogen (X) in different nuclei (Te, C, La, P, etc.) have been investigated e...

A series of molybdate, MoO4(2-), salts have been studied using solid-state 95Mo NMR spectroscopy at applied magnetic field strengths of 11.75, 17.63 and 21.14 T. In contrast to previous investigations, the principal components of the Mo shielding and EFG tensors have been obtained, as well as their relative orientations. At the fields employed, the anisotropic Mo shielding and quadrupolar inter...

Nuclear magnetic shielding tensors computed by the gauge including atomic orbital ~GIAO! method in the Hartree–Fock self-consistent-field ~HF-SCF! framework are partitioned into magnetic contributions from chemical bonds and lone pairs by means of natural chemical shielding ~NCS! analysis, an extension of natural bond orbital ~NBO! analysis. NCS analysis complements the description provided by ...

BCN compounds have been researched theoretically and experimentally widely. In this paper, weintroduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employedextensively to study these ternary nanostructures. We discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for H20134C9N4 structuredetermination. We calcul...

We employ state-of-the-art methods and basis sets to study the effect of inserting the Xe atom into the water molecule and the water dimer on their NMR parameters. Our aim is to obtain predictions for the future experimental investigation of novel xenon complexes by NMR spectroscopy. Properties such as molecular structure and energetics have been studied by supermolecular approaches using HF, M...

A spectroscopic investigation of complexes used to catalyze the oxidative carbonylation of toluene to p-toluic acid was conducted. Rhodium complexes were analyzed by (103)Rh and (13)C NMR, UV-visible spectroscopy, and infrared spectroscopy. In the presence of vanadium and oxygen, the resting state of the Rh-catalyst was found to exist as a Rh(III) complex with carbonyl and trifluoroacetate liga...