A rotational study of the 1:1 adduct of ethanol and 1,4-dioxane

被引：2
|
作者：
Evangelisti, Luca [1 ]
Feng, Gang [2 ]
Caminati, Walther [3 ]
机构：
[1] Giacomo Ciamician Univ, Dipartimento Chim, Via S Alberto 163, I-48123 Ravenna, Italy
[2] Chongqing Univ, Sch Chem & Chem Engn, Daxuecheng South Rd 55, Chongqing 401331, Peoples R China
[3] Giacomo Ciamician Univ, Dipartimento Chim, Via Selmi 2, I-40126 Bologna, Italy
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2021年 / 261卷
关键词：
Molecular adduct; Noncovalent interactions; Microwave spectroscopy; Ubbelohde effect; WATER CLUSTERS; SPECTRUM; ENERGY; DYNAMICS; METHANOL; PROGRAM;
D O I：
10.1016/j.saa.2021.120086
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
The pure rotational spectra of the 1:1 ethanol - 1,4-dioxane complex and its OD mono-deuterated species have been measured using pulsed-jet Fourier transform microwave spectroscopy. Conformational predictions for the plausible isomers of ethanol - 1,4-dioxane have been carried out considering the spatial orientation of gauche/trans ethanol with respect to the chair/boat and twisted conformations of 1,4-dioxane. Using Helium for the supersonic expansion, the microwave spectrum has been observed for the most stable structure. In the observed isomer, the two subunits are linked together by an O-H. center dot .O hydrogen bond with gauche ethanol acting as proton donor to dioxane in the chair conformation. The non-covalent interactions have been characterized using different computational approaches. A small inverse Ubbelohde effect was observed after H ? D isotopic substitution in the O-H. center dot .O hydrogen bond. (c) 2021 Elsevier B.V. All rights reserved.
引用
收藏
页数：5
相关论文
共 50 条
  • [31] SYSTEM WATER/1,4-DIOXANE
    ROSSO, JC
    CARBONNE.L
    [J]. COMPTES RENDUS HEBDOMADAIRES DES SEANCES DE L ACADEMIE DES SCIENCES SERIE C, 1971, 272 (02): : 136 - &
  • [32] MOLECULAR COMPOUNDS OF 1,4-DIOXANE
    DOMBROVSKII, AV
    [J]. RUSSIAN CHEMICAL REVIEWS, 1961, 30 (12): : 635 - 639
  • [33] SYNTHESIS OF 1,4-DIOXANE AND 1,4-DIOXENE HOMOLOGUES
    BELSKII, IF
    KHARKOV, SN
    SHUIKIN, NI
    [J]. DOKLADY AKADEMII NAUK SSSR, 1965, 165 (04): : 821 - &
  • [34] 1,4-INTERACTIONS IN PIPERAZINE, 1,4-DIOXANE AND 1,4-DITHIANE
    GONBEAU, D
    LOUDET, M
    PFISTERGUILLOUZO, G
    [J]. TETRAHEDRON, 1980, 36 (03) : 381 - 391
  • [35] PHOTOELECTRON SPECTRA OF TETRAHYDROPYRAN, 1,3-DIOXANE, AND 1,4-DIOXANE
    KOBAYASHI, T
    NAGAKURA, S
    [J]. BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1973, 46 (05) : 1558 - 1560
  • [36] RADICAL TELOMERIZATION OF 1-HEXENE BY 1,4-DIOXANE
    KRUGLOV, DE
    SAFIYEV, OG
    ZLOTSKII, SS
    RAKHMANKULOV, DL
    [J]. KHIMIYA GETEROTSIKLICHESKIKH SOEDINENII, 1983, (09): : 1192 - 1194
  • [37] THERMODYNAMICS OF 1,4-DIOXANE AND METHANOL MIXTURES
    SINGH, PP
    SHARMA, BR
    [J]. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-LEIPZIG, 1981, 262 (05): : 843 - 848
  • [38] Compounds of 1,4-dioxane with metal halides
    Yntema, LF
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1941, 63 : 2535 - 2535
  • [39] ANALYSIS OF 1,4-DIOXANE IN ETHOXYLATED SURFACTANTS
    STAFFORD, ML
    GUIN, KF
    JOHNSON, GA
    SANDERS, LA
    ROCKEY, SL
    [J]. JOURNAL OF THE SOCIETY OF COSMETIC CHEMISTS, 1980, 31 (06): : 281 - 287
  • [40] LASER INDUCED DECOMPOSITION OF 1,4-DIOXANE
    WATSON, E
    PARRISH, CF
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (03): : 1427 - &
12345