Hybrid-density functional theory (B3LYP/Def2-TZVPP) based method and NBOinterpretation were used to investigate the conformational behavior of 1,2-dihalodisilanes[halo=F (1), Cl (2), Br (3), I (4)]. The B3LYP/Def2-TZVPP results showed that the anticonformations of compounds 1-4 are more stable than their corresponding gaucheconformations. The stability of the anti conformation compared to the g...

A natural bonding orbital (NBO) analysis of phosphate bonding and connection to experimental phosphotransfer potential is presented. Density functional calculations with the 6-311++G(d,p) basis set carried out on 10 model phosphoryl compounds verify that the wide variability of experimental standard free energies of hydrolysis (a phosphotransfer potential benchmark) is correlated with the insta...

Stereoelectronic effects is a bridge between structure and reactivity [1]. Anomeric effect plays an important role in the domain of stereoelectronic interaction and can be used for description of several unusual phenomena. Intramolecular negative hyperconjugation is also known as anomeric effect [2]. In anomeric effect, both donor (lone pairs) and acceptor groups (electronegative elements) coex...

The quantum-chemical calculations on the conformational properties of 2-flouro-2-oxo- 1,3,2-dioxaphosphorinane (1), 2-choloro-2-oxo-1,3,2-dioxaphosphorinane (2) and 2-bromo- 2-oxo-1,3,2-dioxaphosphorinane (3) have been investigated by means of ab initio molecular orbital (HF/6-311+G**) and hybrid density functional theory (B3LYP/6-311+G**) based methods and Natural Bond Orbital (NBO) interpreta...

Current opinion regarding the selection of link function in binary response models is that the probit and logit links give essentially similar results. This seems to be true for univariate binary response models; however, for multivariate binary response models such advice is misleading. We address a gap in the literature by empirically examining the relationship between link function selection...

In this theory study the dominance of non-classical 1,3-diaxial CHax⋯OC hydrogen bonds (NCHBs) dictating anomeric effects in fluorinated methoxycyclohexanes and 2-methoxytetrahydropyrans is demonstrated, a phenomenon which most often described as consequence hyperconjugation.

Anomeric C–H bond activation is an unsolved long-standing synthetic challenge. Herein, we report a diastereoselective Pd-catalyzed anomeric C(sp3)–H methodology that allows the synthesis of elusive C-(hetero)aryl glycosides with exclusive α-selectivity.