caa a22 4500 463239563 CHVBK 20180405153308.0 cr unu---uuuuu 170326e20070501xx s 000 0 eng 10.1007/s10947-007-0065-1 doi (NATIONALLICENCE)springer-10.1007/s10947-007-0065-1 Pankratov A. N. G. Chernyshevskii Saratov State University, Russia aut Methodology of simple quantum chemical estimation of solid-phase heats of formation with constant intermolecular interactions over the series of compounds (by the example of quinones) [Elektronische Daten] [A. Pankratov] Heats of formation for some quinone compounds, including both 1,2-quinones and 1,4-quinones, are calculated. Linear correlations, uniform for all the compounds studied, which relate the experimentally calculated in the solid state and quantum chemically calculated gas phase standard heats of formation are found. The correlation coefficient values for all the dependences found exceed 0.98. The electron density distribution in 1,2-benzoquinone and 1,4-benzoquinone molecules is investigated using DFT at the B3LYP/6-311++G(3df,3pd) theory level using the NBO-analysis. Essential common features of the electronic distribution in the above molecules are stated, which serves as a premise for a constant contribution of the crystal field effect to the heats of formation of ortho-and para-quinones. On the whole, by the example of quinones we develop a methodology for a simple theoretical estimation of the solid phase (and also in any condensed state) heats of formation of chemical compounds under the condition of approximately constant intermolecular interactions in the series in question. Springer Science+Business Media, Inc., 2007 quantum chemical investigation nationallicence solid phase heats of formation nationallicence quinones nationallicence theory — experiment correlation nationallicence Journal of Structural Chemistry Springer US 48/3(2007-05-01), 433-439 0022-4766 48:3<433 2007 48 10947 https://doi.org/10.1007/s10947-007-0065-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0065-1 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Pankratov A. N. G. Chernyshevskii Saratov State University, Russia aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/3(2007-05-01), 433-439 0022-4766 48:3<433 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer