Frustrated Lewis pairs (FLPs) has been applied to catalytic metal-free hydrogenation. Can the FLP reactivity be used for catalytic hydroamination? Using density functional theory (DFT) calculations, we have explored whether the molecules cat1-cat3, which were previously designed by integrating the dearomatization-aromatization effect and the FLP reactivity, can catalyze the intramolecular hydro...

The results of MNDO, AM1 and PM3 semi-empirical calculations and HF/6-31G*, MP/6-31G*, MP2/6-311+G**, and B3LYP/6-311G** and QCISD/6-31G* ab initio methods for angle strain and conjugation effects in twist-boat, boat, and half-chair geometries of (Z,Z,Z)-cycloocta-1,3,5-triene indicate that all methods, except PM3, predict wrong ordering of the conformations.

Adiabatic ionization energy (AIE) calculations were performed at the AM1, PM3, PM6, PDDG, HF/QZVP, and B3LYP/QZVP levels of theory on 722 atmospherically relevant organic compounds with available experimental kOH . From the starting set of molecules, a final suite of 114 monoand polyfunctionalized compounds provided converged neutral and cationic geometries without imaginary frequencies for all...

Modified Neglect of Differential Overlap (MNDO) and MNDO/d based semiempirical methods are widely employed to explore structure and thermochemistry of molecular systems. In this work, the AM1/d method has been parametrized for systems containing platinum. The proposed scheme delivers excellent performance for binding energies of Pt complexes with ethylene and large pi conjugated hydrocarbons. T...

Research on the activity of eugenol derived compounds as antimicrobials using qualitative structure-activity relationship (QSAR) model has been conducted. Molecular structure modeling was executed computationally ChemDraw Ultra 12.0 program package. Geometry optimization performed AM1 semi-empirical method to stabilize with least energy level. Calculations hydrophobic, electronic, and steric de...

AM1-type semiempirical quantum chemical calculations were carried out to explain differences in herbicidal activity between certain phenoxyacetic acid derivatives. It was found that the proper orientation and shape of the COOH group and the phenyl moiety both mutually and individually affected the observed activities.

In maize the am1-1 mutant allele results in both the male and female meiocytes undergoing mitosis in place of the meiotic divisions. A second mutant allele am1-praI enables both the male and female meiocytes to proceed to the early zygotene stage of meiotic prophase I before being blocked. Here we report on three new alleles that allow all male meiocytes to undergo mitosis but in female meiocyt...

Computational studies on three tautomeric forms of four 1,5,6,7-tetrahydro- 4H-indazol-4-one derivatives: 1,5,6,7-tetrahydro-4H-indazol-4-one (1), 6,6-dimethyl- 1,5,6,7-tetrahydro-4H-indazol-4-one (2), 3-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one (3) and 3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one (4), have been performed at different levels, ranging from semiempirical AM1, ab initio Ha...

The semiempirical methods of the OMx family (orthogonalization models OM1, OM2, and OM3) are known to describe biochemical systems more accurately than standard semiempirical approaches such as AM1. We investigate the benefits of augmenting these methods with an empirical dispersion term (OMx-D) taken from recent density functional work, without modifying the standard OMx parameters. Significan...