C•••O and Si•••O Tetrel Bonds: Substituent Effects and Transfer of the SiF3 Group

被引：2

作者：

Niu, Zhihao ^{[1
]}

Wu, Qiaozhuo ^{[1
]}

Li, Qingzhong ^{[1
]}

Scheiner, Steve ^{[2
]}

机构：

[1] Yantai Univ, Sch Chem & Chem Engn, Lab Theoret & Computat Chem, Yantai 264005, Peoples R China

[2] Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2023年 / 24卷 / 15期

基金：

美国国家科学基金会;

关键词：

noncovalent bonds; AIM; energy decomposition; charge transfer; ATTRACTIVE INTERACTION; SOLID-STATE; COMPLEXES; NMR; PHENYLTRIFLUOROSILANE; TRIFLUOROMETHYLATION; STRENGTHS; FLUORINE; PNICOGEN; CHARGE;

D O I：

10.3390/ijms241511884

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The tetrel bond (TB) between 1,2-benzisothiazol-3-one-2-TF3-1,1-dioxide (T = C, Si) and the O atom of pyridine-1-oxide (PO) and its derivatives (PO-X, X = H, NO2, CN, F, CH3, OH, OCH3, NH2, and Li) is examined by quantum chemical means. The Si & BULL;& BULL;& BULL;O TB is quite strong, with interaction energies approaching a maximum of nearly 70 kcal/mol, while the C & BULL;& BULL;& BULL;O TB is an order of magnitude weaker, with interaction energies between 2.0 and 2.6 kcal/mol. An electron-withdrawing substituent on the Lewis base weakens this TB, while an electron-donating group has the opposite effect. The SiF3 group transfers roughly halfway between the N of the acid and the O of the base without the aid of cooperative effects from a third entity.

引用

页数：13

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