HIGH-LEVEL COMPUTATIONAL STUDY ON THE THERMOCHEMISTRY OF SATURATED AND UNSATURATED THREE- AND FOUR-MEMBERED NITROGEN AND PHOSPHORUS RINGS
作者： Mikhail N. Glukhovtsev , Robert D. Bach , Sergei Laiter
DOI: 10.1002/(SICI)1097-461X(1997)62:4<373::AID-QUA5>3.0.CO;2-T
关键词: Standard enthalpy of formation 、 Cyclopropane 、 Diphosphorus 、 Diphosphene 、 Cyclobutene 、 Crystallography 、 Cyclobutane 、 Double bond 、 Inorganic chemistry 、 Cyclopropene 、 Chemistry
摘要: The heats of formation and strain energies for saturated unsaturated three- four-membered nitrogen phosphorus rings have been calculated using G2 theory. (ΔHf298) triaziridine [(NH)3], triazirine (N3H), tetrazetidine [(NH)4], tetrazetine (N4H2) are 405.0, 453.7, 522.5, 514.1 kJ mol−1, respectively. Tetrazetidine is unstable (121.5 mol−1 at 298 K) with respect to its dissociation into two trans-diazene (N2H2) molecules. molecular highly exothermic (ΔH298 = −308.3 theory). cyclotriphosphane [(PH)3], cyclotriphosphene (P3H), cyclotetraphosphane [(PH)4], cyclotetraphosphene (P4H2) 80.7, 167.2, 102.7, 170.7 Cyclotetraphosphane stabilized by 145.8 101.2 relative their dissociations diphosphene molecules or (HP(DOUBLE BOND)PH) diphosphorus (P2), were be 115.0, 198.3, 135.8, 162.0 respectively (at K). While the three-membered in smaller than cyclopropane (117.4 mol−1) cyclopropene (232.2 mol−1), larger those cyclobutane (110.2 cyclobutene (132.0 mol−1). In contrast higher as compared cyclobutane, less strained tetrazetidine. [(PH)3, 21.8 mol−1], (P3H, 34.6 [(PH)4, 24.1 (P4H2, 18.5 level considerably carbon analog. Cyclotetraphosphene containing P(DOUBLE BOND)P double bond cyclotetraphosphane, sharp ratio between analogous rings. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 373–384,
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