Beryllium Dimer Reactions with Acetonitrile: Formation of Strong Be-Be Bonds

被引：0

作者：

Cong, Fei ^{[1
]}

Cai, Liyan ^{[1
]}

Cheng, Juanjuan ^{[1
]}

Pu, Zhen ^{[2
]}

Wang, Xuefeng ^{[1
]}

机构：

[1] Tongji Univ, Sch Chem Sci & Engn, Shanghai Key Lab Chem Assessment & Sustainabil, Shanghai 200092, Peoples R China

[2] China Acad Engn Phys, Mianyang 621900, Peoples R China

来源：

MOLECULES | 2024年 / 29卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Be-Be bonds; beryllium dimer; infrared spectrum; quantum chemical calculations; INFRARED-SPECTRA; METAL-METAL; BASIS-SETS; ELECTRONIC-STRUCTURE; CHEMICAL VALENCE; NATURAL ORBITALS; ATOMS; COMPLEXES; CH3-MNC; STATE;

D O I：

10.3390/molecules29010177

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：

Laser ablated Be atoms have been reacted with acetonitrile molecules in 4 K solid neon matrix. The diberyllium products BeBeNCCH3 and CNBeBeCH3 have been identified by D and 13C isotopic substitutions and quantum chemical calculations. The stabilization of the diberyllium species is rationalized from the formation of the real Be-Be single bonds with bond distances as 2.077 and 2.058 angstrom and binding energies as -27.1 and -77.2 kcal/mol calculated at CCSD (T)/aug-cc-pVTZ level of theory for BeBeNCCH3 and CNBeBeCH3, respectively. EDA-NOCV analysis described the interaction between Be2 and NC center dot center dot center dot CH3 fragments as Lewis "acid-base" interactions. In the complexes, the Be2 moiety carries positive charges which transfer from antibonding orbital of Be2 to the bonding fragments significantly strengthen the Be-Be bonds that are corroborated by AIM, LOL and NBO analyses. In addition, mono beryllium products BeNCCH3, CNBeCH3, HBeCH2CN and HBeNCCH2 have also been observed in our experiments.

引用

页数：14