Based on the ab initio molecular orbital theory at the HF/6-31G(d) level, the effect of hydration on the reduced partition function ratio (RPFR) of the boric acid molecule (B(OH) 3) was evaluated in order to better understand boron isotope fractionation observed in aqueous systems. The ...
Forging speed has no effect on the performance of boric acid lubricant. The average of peak forces obtained with tools having different surface coatings indicated that the hardness of the coating also has no effect on the effectiveness of the boric acid lubricant. Highlights ► Fresh surfaces of...
Density functional theory (DFT) methods with various exchange-correlation functionals such as SVWN, BVWN, BVWN5, BLYP, B1LYP, B3LYP, B3PW91, and BH and H are employed in a theoretical study of molecular boric-acid in gas-phase. In the calculations, the split valence 6-311++G** and 6...
and Oi, T. (2004) Calculations of reduced parti- tion function ratios of hydrated boric acid molecules by the ab initio molecular orbital theory. J. Nucl. Sci. Technol. 41, 832-836.T. Oi, S. Yanase, "Calculations of reduced partition function ratios of hydrated monoborate anion by the ...
These geometry and IR results are related to the weak acidity nature of orthoboric acid.doi:10.1016/j.theochem.2004.09.008TACHIKAWAMasanoriElsevier B.V.Journal of Molecular Structure TheochemTachikawa M (2004) A density functional study on hydrated clusters of orthoboric acid, B(OH) 3 (H 2 O...
Crystal engineering of novel materials for nonlinear optics (NLO) based on 2-aminopyrimidine yielded two molecular cocrystals with boric acid—trigonal (P3221 space group) 2-aminopyrimidine—boric acid (3/2) and monoclinic (C2/c space group) 2-aminopyrimidine—boric acid (1/2). In addition ...