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  • Pnictogen complexes between nitryl derivatives (NO2X, X = CN, F, Cl, Br, NO2, OH, CCH, and C2H3) and molecules acting as Lewis bases (H2O, H3N, CO, HCN, HNC and HCCH) have been obtained at the MP2/aug-cc-pVTZ computational level. A total of 53 minima have been located. Their energy, geometry, DFT-SAPT energy terms, electronic properties (NBO, AIM, ELF, and NCI) and NMR shieldings have been calculated and analyzed. Finally, a search in the CSD database has been carried out, showing a large number of similar interactions in crystallographic structures.
  • Pnictogen complexes between nitryl derivatives (NO2X, X = CN, F, Cl, Br, NO2, OH, CCH, and C2H3) and molecules acting as Lewis bases (H2O, H3N, CO, HCN, HNC and HCCH) have been obtained at the MP2/aug-cc-pVTZ computational level. A total of 53 minima have been located. Their energy, geometry, DFT-SAPT energy terms, electronic properties (NBO, AIM, ELF, and NCI) and NMR shieldings have been calculated and analyzed. Finally, a search in the CSD database has been carried out, showing a large number of similar interactions in crystallographic structures. (en)
Title
  • Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds
  • Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds (en)
skos:prefLabel
  • Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds
  • Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds (en)
skos:notation
  • RIV/61388963:_____/13:00396081!RIV14-AV0-61388963
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • I
http://linked.open...iv/cisloPeriodika
  • 34
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
  • Sanchez-Sanz, Goar
  • Trujillo, Cristina
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 94664
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/13:00396081
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • center-dot-N; perturbation-theory approach; pnicogen bonds; noncovalent interactions; hydrogen-bonds (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV
  • [2E14A0B64E03]
http://linked.open...i/riv/nazevZdroje
  • Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 15
http://linked.open...iv/tvurceVysledku
  • Alkorta, I.
  • Elguero, J.
  • Sanchez-Sanz, Goar
  • Trujillo, Cristina
  • Solimannejad, M.
http://linked.open...ain/vavai/riv/wos
  • 000322725000020
issn
  • 1463-9076
number of pages
http://bibframe.org/vocab/doi
  • 10.1039/c3cp52312h
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