Barrier to internal rotation of the nitro group in ortho-nitrophenols from gas-phase electron diffraction
作者： Konstantin B. Borisenko , István Hargittai
DOI: 10.1016/0022-2860(96)09312-X
关键词: Photochemistry 、 Internal rotation 、 Gas phase 、 Hydrogen bond 、 Monte carlo optimization 、 Physical chemistry 、 Nitrobenzene 、 Nitro 、 Chemistry 、 Electron diffraction 、 Intramolecular force
摘要: Abstract The barrier heights to the internal rotation of nitro group in 2-nitroresorcinol, 2-nitrophenol, 4,6-dinitroresorcinol, and nitrobenzene have been determined by application a dynamic model electron diffraction data. With Monte Carlo optimization, results are invariant choice particular initial parameter set. motion 4,6-dinitroresorcinol is hindered higher barriers than nitrobenzene, as consequence intramolecular hydrogen bond formation.
harvard.edu
elsevier.com
sci-hub.se 参考文章(14)
W. J. Orville-Thomas, Mavis Redshaw, Internal rotation in molecules ,(1974)
W. J. Orville-Thomas, István Hargittai, Diffraction studies on non-crystalline substances Elsevier Scientific Pub. , distribution for the USA and Canada by Elsevier/North Holland. ,(1981)
Charles W. Bock, István Hargittai, Geometrical consequences of resonance-assisted intramolecular hydrogen-bond formation from Ab initio MO calculations on 2-nitroresorcinol Structural Chemistry. ,vol. 5, pp. 307- 312 ,(1994) , 10.1007/BF02281221
Konstantin B. Borisenko, Istvan Hargittai, Intramolecular hydrogen bonding and molecular structure of 2-nitroresorcinol from gas-phase electron diffraction The Journal of Physical Chemistry. ,vol. 97, pp. 4080- 4084 ,(1993) , 10.1021/J100118A025
Konstantin B. Borisenko, Charles W. Bock, Istvan Hargittai, Intramolecular hydrogen bonding and molecular geometry of 2-nitrophenol from a joint gas-phase electron diffraction and ab initio molecular orbital investigation The Journal of Physical Chemistry. ,vol. 98, pp. 1442- 1448 ,(1994) , 10.1021/J100056A012
W. Caminati, B. Velino, R. Danieli, Hydrogen Bond, Tautomerism, and Structure of 2-Nitroresorcinol: A Microwave Spectroscopy Study Journal of Molecular Spectroscopy. ,vol. 161, pp. 208- 218 ,(1993) , 10.1006/JMSP.1993.1227
Sharron Leavell, R.F. Curl, Microwave spectrum of 2-nitrophenol: Structure of the hydrogen bond☆ Journal of Molecular Spectroscopy. ,vol. 45, pp. 428- 442 ,(1973) , 10.1016/0022-2852(73)90214-2
Aldo Domenicano, Gy�rgy Schultz, Istv�n Hargittai, Marcello Colapietro, Gustavo Portalone, Philip George, Charles W. Bock, Molecular structure of nitrobenzene in the planar and orthogonal conformations - A concerted study by electron diffraction, X-ray crystallography, and molecular orbital calculations Structural Chemistry. ,vol. 1, pp. 107- 122 ,(1990) , 10.1007/BF00675790
Konstantin B. Borisenko, Karoly Zauer, Istvan Hargittai, Intramolecular hydrogen bonding and molecular geometry of 4,6-dinitroresorcinol from gas-phase electron diffraction The Journal of Physical Chemistry. ,vol. 99, pp. 13808- 13813 ,(1995) , 10.1021/J100038A010
Jens H. Høg, Lise Nygaard, G. Ole Sørensen, Microwave spectrum and planarity of nitrobenzene Journal of Molecular Structure. ,vol. 7, pp. 111- 121 ,(1971) , 10.1016/0022-2860(71)90012-3