Theoretical study of gas-phase detoxication of DMMP and DMPT using ammonia-borane and its analogous compound.

Ash, Tamalika; Debnath, Tanay; Banerjee, Soumadip; Ghosh, Avik; Das, Abhijit K

Ash, Tamalika; Debnath, Tanay; Banerjee, Soumadip; Ghosh, Avik; Das, Abhijit K.

Afiliação

Ash T; School of Mathematical and Computational Sciences, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, 700032, India. Electronic address: icta2@iacs.res.in.
Debnath T; School of Mathematical and Computational Sciences, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, 700032, India.
Banerjee S; School of Mathematical and Computational Sciences, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, 700032, India.
Ghosh A; School of Mathematical and Computational Sciences, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, 700032, India.
Das AK; School of Mathematical and Computational Sciences, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, 700032, India. Electronic address: spakd@iacs.res.in.

J Mol Graph Model ; 109: 108037, 2021 12.

Article em En | MEDLINE | ID: mdl-34597884

Assuntos

Amônia; Boranos; Hidrogênio; Modelos Teóricos; Compostos de Sulfônio

Palavras-chave

Ammonia-borane; Assisting reagent; DFT; Organophoshorus compounds; Potential energy surface

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Boranos / Amônia Idioma: En Revista: J Mol Graph Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2021 Tipo de documento: Article

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