2002年8月
Conformational stabilities of 1-methoxy-2-(methylthio)ethane and relevant intramolecular CH center dot center dot center dot O interaction studied by matrix-isolation infrared spectroscopy and density functional calculations
CHEMICAL PHYSICS LETTERS
- ,
- ,
- ,
- 巻
- 362
- 号
- 5-6
- 開始ページ
- 453
- 終了ページ
- 460
- 記述言語
- 英語
- 掲載種別
- DOI
- 10.1016/S0009-2614(02)01139-9
- 出版者・発行元
- ELSEVIER SCIENCE BV
Conformational stabilities of 1-methoxy-2-(methylthio)ethane were studied by matrix-isolation infrared spectroscopy, and the relevant intramolecular 1,5-CH...O interaction was examined by density functional calculations. The conformer with trans-trans-gauche(+/-) around the CH3O-CH2-CH2-SCH3 bonds is the most stable in an argon matrix and the conformer with trans-gauche(+/-)-gauche(+/-) is the second most stable. The energy difference between the two conformers was determined to be 0.7 +/- 0.4 kJ mol(-1) using thermal effusive sources. The 1,5-CH...O interaction is responsible for the high stability of the trans-gauche(+/-)-gauche(+/-) conformer, since the nonbonded (C)H...O distance associated with this interaction is shorter than the corresponding van der Waals separation by 0.15 Angstrom. The energy of the 1,5-CH...O interaction was evaluated to be 4.0 kJ mol(-1). (C) 2002 Elsevier Science B.V. All rights reserved.
- リンク情報
- ID情報
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- DOI : 10.1016/S0009-2614(02)01139-9
- ISSN : 0009-2614
- CiNii Articles ID : 80015525421
- Web of Science ID : WOS:000177810400016