Chemical Reactions in Inorganic Chemistry 2018
DOI: 10.5772/intechopen.69586
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The Effect of Substituent on Molecules That Contain a Triple Bond Between Arsenic and Group 13 Elements: Theoretical Designs and Characterizations

Abstract: The effect of substitution on the potential energy surfaces of RE 13 ≡AsR (E 13 = group 13 elements; R = F, OH, H, CH 3 , and SiH 3) is determined using density functional theory (M06-2X/Def2-TZVP,B3PW91/Def2-TZVP, and B3LYP/LANL2DZ+dp). The computational studies demonstrate that all triply bonded RE 13 ≡AsR species prefer to adopt a bent geometry that is consistent with the valence electron model. The theoretical studies also demonstrate that RE 13 ≡AsR molecules with smaller substituents are kinetically unst… Show more

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Cited by 1 publication
(8 citation statements)
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“…Although the authors have already published 14 papers concerning group 13 group 15 triple bond molecules, [52][53][54][55][56][57][58][59][60][61][62][63][64][65] the present computational evidence demonstrates that the results about the stability of the triply bonded RE 13 ^NR compounds are quite different from our previous theoretical examinations. For instance, the theoretical conclusions based on our previous papers show that only the bulky ligands can stabilize the triply bonded L-E 13 ^E15 -L (E 15 ¼ P, As, Sb, and Bi) molecules.…”
Section: Introductioncontrasting
confidence: 87%
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“…Although the authors have already published 14 papers concerning group 13 group 15 triple bond molecules, [52][53][54][55][56][57][58][59][60][61][62][63][64][65] the present computational evidence demonstrates that the results about the stability of the triply bonded RE 13 ^NR compounds are quite different from our previous theoretical examinations. For instance, the theoretical conclusions based on our previous papers show that only the bulky ligands can stabilize the triply bonded L-E 13 ^E15 -L (E 15 ¼ P, As, Sb, and Bi) molecules.…”
Section: Introductioncontrasting
confidence: 87%
“…Interestingly, unlike the other L-E 13 ^E15 -L molecular systems that have been previously studied, [50][51][52][53][54][55][56][57][58][59][60][61][62][63][64] the theoretical data for this study using three DFT methods suggest that when ligands are small and electropositive, the triply bonded L-B^N-L molecule could be experimentally produced and detected, since these triple bonded species are more thermodynamically stable than their corresponding doubly bonded L 2 B]N: and :B]NR 2 isomers. Actually, these triply bonded L-B^N-L species, which is isoelectronic to the alkynes L-C^C-L and which contain small and electropositive substituents were experimentally isolated and structurally characterized about three decades ago.…”
Section: Resultsmentioning
confidence: 77%
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