Structural stability and the low-lying singlet and triplet states of BN-n-acenes, n = 1-7.

Structural stability and the low-lying singlet and triplet states of BN-n-acenes, n = 1-7.

Milanez, Bruno D; Dos Santos, Gustavo M; Pinheiro, Max; Ueno, Leonardo T; Ferrão, Luiz F A; Aquino, Adelia J A; Lischka, Hans; Machado, Francisco B C.

Afiliação

Milanez BD; Department of Chemistry, Instituto Tecnológico de Aeronáutica (ITA), São Paulo, Brazil.
Dos Santos GM; Department of Chemistry, Instituto Tecnológico de Aeronáutica (ITA), São Paulo, Brazil.
Pinheiro M; Department of Chemistry, Instituto Tecnológico de Aeronáutica (ITA), São Paulo, Brazil.
Ueno LT; Department of Chemistry, Instituto Tecnológico de Aeronáutica (ITA), São Paulo, Brazil.
Ferrão LFA; Department of Chemistry, Instituto Tecnológico de Aeronáutica (ITA), São Paulo, Brazil.
Aquino AJA; Department of Mechanical Engineering, Texas Tech University, Lubbock, Texas, USA.
Lischka H; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas, USA.
Machado FBC; Department of Chemistry, Instituto Tecnológico de Aeronáutica (ITA), São Paulo, Brazil.

J Comput Chem ; 44(6): 755-765, 2023 Mar 05.

Article em En | MEDLINE | ID: mdl-36373956