N/O→B dative bonds supplemented by N-HN/HC hydrogen bonds make BN-cages an attractive candidate for DNA-nucleobase adsorption - an MP2 prediction

Autor: Saraswathi Muniyandi, Rajashabala Sundaram, Ajit K. Roy, Tapas Kar

Publikováno v: Physical chemistry chemical physics : PCCP. 24(27)

MP2/6-311+G** geometries and adsorption energies (Eads) of the nano-bio-hybrid B12N12-adenine/guanine/cytosine/thymine systems. Hydrogen bonds (HB) in each structure are marked in green color.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f18ec7d1c562b965b7acf6e22700d5e
https://pubmed.ncbi.nlm.nih.gov/35789353

Local aromaticity in polyacenes manifested by individual proton and carbon shieldings: DFT mapping of aromaticity

Autor: Łukasz Gajda, Teobald Kupka, Magdalena Gajda, Tapas Kar

Publikováno v: Magnetic Resonance in Chemistry. 58(2):145-153

Exponential dependencies between locally calculated geometric and magnetic indexes of aromaticity, harmonic oscillator model of aromaticity (HOMA) and nucleus independent chemical shifts (NICS)(0), NICS(1) and NICS(1)zz, and the number of conjugated

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16b78c0a0168909bf92973201bb1a6e5
https://doi.org/10.1002/mrc.4967

Can HCCH/HBNH Break B═N/C═C Bonds of Single-Wall BN/Carbon Nanotubes at Their Surface?

Autor: Steve Scheiner, Tapas Kar, Peter Grüninger, Ajit K. Roy, Holger F. Bettinger

Publikováno v: The Journal of Physical Chemistry C. 121:26044-26053

The iminoborane (HBNH) molecule selectively breaks a B═N bond of smaller diameter single-wall BN nanotubes (BNNTs) and expands a ring at their surface, either at the edges or at the middle of the tube. Density functional theory is used to test whet

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9ffa9cc987acd81c3586dedbc601294c
https://doi.org/10.1021/acs.jpcc.7b06210

How the electron-deficient cavity of heterocalixarenes recognizes anions

Autor: Giovanni F. Caramori, Renato L. T. Parreira, Alvaro Muñoz-Castro, Tapas Kar, F. Matthias Bickelhaupt, Alexandre O. Ortolan

Publikováno v: PCCP Physical Chemistry Chemical Physics, 19, 24696-24705
Physical Chemistry Chemical Physics, 19(36), 24696-24705. The Royal Society of Chemistry
Ortolan, A O, Caramori, G F, Matthias Bickelhaupt, F, Parreira, R L T, Muñoz-Castro, A & Kar, T 2017, ' How the electron-deficient cavity of heterocalixarenes recognizes anions : Insights from computation ', Physical Chemistry Chemical Physics, vol. 19, no. 36, pp. 24696-24705 . https://doi.org/10.1039/c7cp03925e
PCCP Physical Chemistry Chemical Physics, 19, 36, pp. 24696-24705

We have quantum chemically analyzed the bonding mechanism behind the affinity of various heterocalixarenes for anions with a range of geometries and net charges, using modern dispersion-corrected density functional theory (DFT-D3BJ). The purpose is t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a3b02f418d92052d11d2d75e23f8c8b3
http://www.scopus.com/inward/record.url?scp=85029891444&partnerID=8YFLogxK

Electronic properties and metal-ligand bonding situation in Eu(III) complexes containing tris(pyrazolyl)borate and phenantroline ligands

Autor: Tapas Kar, Renato L. T. Parreira, David E. P. Fonseca, Giovanni F. Caramori, Pedro A. S. Bergamo, Eduardo J. Nassar, Eder H. da Silva, Daniel F. Coimbra, Lucas A. Rocha, Camila M.A. Ferreira

Publikováno v: Journal of Luminescence. 182:137-145

In this paper we report the preparation, characterization (infrared absorption spectroscopy, photoluminescence, and thermogravimetric analysis), and DFT based electronic structure calculations (GKS-EDA), used to shed light into the metal-ligand bondi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0ff14f9df6fbf218719e8f1fc5727da2
https://doi.org/10.1016/j.jlumin.2016.10.023