Generalized Octet Rule with Fractional Occupancies for Boron

Xu, Shaogang1,2; He, Changchun3; Zhao, Yujun3; Yang, Xiaobao3; Xu, Hu1,2

2023-11-06

10.1021/jacs.3c10370

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   影响因子和分区

0002-7863

1520-5126

The octet rule is a fundamental theory in the chemical bonding of main-group elements, which achieve stable configurations by gaining, losing, or sharing electrons. However, the conventional octet rule, as depicted through Lewis structures, is inadequate for describing the electron delocalization in boron allotropes and boron-rich compounds due to the electron deficiency of boron. To address this, we introduce the concept of fractional electron occupancies, which more accurately reflect the electron delocalization in boron systems. Based on this, we propose a generalized octet rule that provides a more comprehensive understanding of the complex bonding configurations in boron allotropes and boron-rich compounds. Importantly, our predictions for alpha-B-12 are validated by both first-principles calculations and existing experimental data. Beyond boron, this generalized octet rule is also applicable to systems with multiple resonance structures.

SCI ; EI

英语

NI论文

第一 ; 通讯

National Key R&D Program of China[2022YFA1403700] ; National Natural Science Foundation of China["12374182","11974160","12204224"] ; Shenzhen Science and Technology Program[RCYX20200714114523069] ; Guangdong Basic and Applied Basic Research Foundation[2023A1515010734] ; Key-Area Research and Development Program of Guangdong Province[2020B010183001]

Chemistry

Chemistry, Multidisciplinary

WOS:001105557100001

AMER CHEMICAL SOC

20234815137533

Chemical bonds

Physical Chemistry:801.4

Web of Science

1.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
2.Quantum Sci Ctr Guangdong Hong Kong Macao Greater, Hong Kong 518045, Peoples R China
3.South China Univ Technol, Dept Phys, Guangzhou 510640, Peoples R China

Xu, Shaogang,He, Changchun,Zhao, Yujun,et al. Generalized Octet Rule with Fractional Occupancies for Boron[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2023,145(45).

Xu, Shaogang,He, Changchun,Zhao, Yujun,Yang, Xiaobao,&Xu, Hu.(2023).Generalized Octet Rule with Fractional Occupancies for Boron.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,145(45).

Xu, Shaogang,et al."Generalized Octet Rule with Fractional Occupancies for Boron".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 145.45(2023).