Stability and bonding of carbon(0)-iron-N<sub>2</sub> complexes relevant to nitrogenase co-factor: EDA-NOCV analyses.

Gorantla, Sai Manoj N V T; Karnamkkott, Harsha S; Arumugam, Selvakumar; Mondal, Sangita; Mondal, Kartik Chandra

Stability and bonding of carbon(0)-iron-N₂ complexes relevant to nitrogenase co-factor: EDA-NOCV analyses.

Gorantla, Sai Manoj N V T; Karnamkkott, Harsha S; Arumugam, Selvakumar; Mondal, Sangita; Mondal, Kartik Chandra.

Afiliação

Gorantla SMNVT; Department of Chemistry, Indian Institute of Technology Madras, Chennai, India.
Karnamkkott HS; Department of Chemistry, Indian Institute of Technology Madras, Chennai, India.
Arumugam S; Department of Chemistry, Indian Institute of Technology Madras, Chennai, India.
Mondal S; Department of Chemistry, Indian Institute of Technology Madras, Chennai, India.
Mondal KC; Department of Chemistry, Indian Institute of Technology Madras, Chennai, India.

J Comput Chem ; 44(1): 43-60, 2023 01 05.

Article em En | MEDLINE | ID: mdl-36169176

Assuntos

Carbono; Nitrogenase; Nitrogenase/química; Carbono/química; Nitrogênio/química; Ligantes; Ferro/química

Palavras-chave

Carbone-iron; DFT calculation; EDA-NOCV; Feï£¿N2 pairwise interaction energy; QTAIM; dinitrogen binding

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Carbono / Nitrogenase Idioma: En Revista: J Comput Chem Ano de publicação: 2023 Tipo de documento: Article

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