Tuning the P–C dative/covalent bond formation in R3P–C60 complexes by changing the R group

Autor: Pavel Hobza, Debashree Manna, Rabindranath Lo

Publikováno v: Chemical Communications. 57:3363-3366

The P–C dative/covalent bonds formed in R3P–C60 complexes (R = OCH3, N(CH3)2, NC4H8) have been affected by the nature of the R group. The highest stabilisation (18.7 kcal mol−1) has been found in the last system. The contribution of dispersion

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::587b630bc68e3a54c281cfe5e9bf2848
https://doi.org/10.1039/d1cc00038a

Tuning the P-C dative/covalent bond formation in R

Autor: Rabindranath, Lo, Debashree, Manna, Pavel, Hobza

Publikováno v: Chemical communications (Cambridge, England). 57(27)

The P-C dative/covalent bonds formed in R

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::ae3a456ff6e3e0c94cddfb079bbb688c
https://pubmed.ncbi.nlm.nih.gov/33666610

NATURALEZA DE LAS INTERACCIONES Mδ+...δ+C-Oδ- EN CARBONILOS METÁLICOS. UN ESTUDIO BASADO EN LA TOPOLOGÍA DE LA DENSIDAD DE CARGA ELECTRÓNICA Y SU FUNCIÓN LAPLACIANA

Autor: Gabriel J. Buralli, Darío J. R. Duarte, Nélida M. Peruchena

Publikováno v: Química Nova, Vol 39, Iss 6, Pp 676-685 (2016)

The nature of the metal-ligand interactions, in the [Ti(CO)6]2-, [V(CO)6]-, [Cr(CO)6], [Mn(CO)6]+, [Fe(CO)6]2+ and [Co(CO)6]3+ complexes has been studied by means of topological analyses of the electron charge density, using the Quantum Theory of Ato

Externí odkaz: https://doaj.org/article/875a5e7ddcf54a5c8e464b6c19435f9a

NATURE OF Mδ+···δ+C-Oδ- INTERACTIONS IN METAL CARBONYLS. AN ELECTRONIC STUDY BASED ON THE TOPOLOGY OF THE ELECTRON CHARGE DENSITY DISTRIBUTION AND ITS LAPLACIAN FUNCTION

Autor: Buralli,Gabriel J., Duarte,Darío J. R., Peruchena,Nélida M.

Publikováno v: Química Nova, Vol 39, Iss 6, Pp 676-685 (2016)
Química Nova, 2016, vol. 39, no. 6, p. 676-685.
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Universidad Nacional del Nordeste
instacron:UNNE
Química Nova, Volume: 39, Issue: 6, Pages: 676-685, Published: JUL 2016
Química Nova v.39 n.6 2016
Química Nova
Sociedade Brasileira de Química (SBQ)
instacron:SBQ

Fil: Buralli, Gabriel J. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Fil: Duarte, Darío J. R. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argent

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::da3efcdc2b854ec1a11043e03191b893
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422016000600676&lng=en&tlng=en

High Adsorption Affinity of Indole in Defective UiO‐66 Metal–Organic Frameworks: A First‐Principles Study.

Autor: Le, Thong Nguyen‐Minh, Nguyen, Phat Tan, Nguyen, Trang Thuy, Nguyen, Linh Ho Thuy, Doan, Tan Le Hoang, Phan, Thang Bach, Kawazoe, Yoshiyuki, Nguyen, Duc Manh

Publikováno v: Advanced Theory & Simulations; Aug2024, Vol. 7 Issue 8, p1-10, 10p