Determination of the two methyl group orientations at vapor/acetone interface with polarization null angle method in SFG vibrational spectroscopy

Hua Chen; Wei Gan; Bao Hua Wu; Dan Wu; Zhen Zhang; Hong Fei Wang

doi:10.1016/j.cplett.2005.04.033

Determination of the two methyl group orientations at vapor/acetone interface with polarization null angle method in SFG vibrational spectroscopy

Hua Chen
, Wei Gan
, Bao Hua Wu
, Dan Wu
, Zhen Zhang
, Hong Fei Wang^*

^*Corresponding author for this work

CAS - Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

57 Scopus citations

Abstract

We report a direct measurement of the orientation of the two CH₃ groups of acetone molecule at the vapor/acetone interface. The interfacial acetone molecule is found well-ordered, with one methyl group points away around 14.4° ± 1.9°and another into the bulk liquid around 102.8°± 1.9°from the interface normal, and thus the CO group points into the bulk around 135.8°± 1.9°. These results directly confirmed the highly ordered and even crystal like interfacial structure of the vapor/acetone interface from previous MD simulation. The general formulation and accurate determination of the orientational parameter D can be used to treat interfaces with complex molecular orientations.

Original language	English
Pages (from-to)	284-289
Number of pages	6
Journal	Chemical Physics Letters
Volume	408
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.04.033
State	Published - 17 Jun 2005
Externally published	Yes

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10.1016/j.cplett.2005.04.033

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@article{3e6310740bb8481cb6fba274d4387b2d,

title = "Determination of the two methyl group orientations at vapor/acetone interface with polarization null angle method in SFG vibrational spectroscopy",

abstract = "We report a direct measurement of the orientation of the two CH3 groups of acetone molecule at the vapor/acetone interface. The interfacial acetone molecule is found well-ordered, with one methyl group points away around 14.4° ± 1.9°and another into the bulk liquid around 102.8°± 1.9°from the interface normal, and thus the CO group points into the bulk around 135.8°± 1.9°. These results directly confirmed the highly ordered and even crystal like interfacial structure of the vapor/acetone interface from previous MD simulation. The general formulation and accurate determination of the orientational parameter D can be used to treat interfaces with complex molecular orientations.",

author = "Hua Chen and Wei Gan and Wu, \{Bao Hua\} and Dan Wu and Zhen Zhang and Wang, \{Hong Fei\}",

year = "2005",

month = jun,

day = "17",

doi = "10.1016/j.cplett.2005.04.033",

language = "英语",

volume = "408",

pages = "284--289",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "4-6",

}

TY - JOUR

T1 - Determination of the two methyl group orientations at vapor/acetone interface with polarization null angle method in SFG vibrational spectroscopy

AU - Chen, Hua

AU - Gan, Wei

AU - Wu, Bao Hua

AU - Wu, Dan

AU - Zhang, Zhen

AU - Wang, Hong Fei

PY - 2005/6/17

Y1 - 2005/6/17

N2 - We report a direct measurement of the orientation of the two CH3 groups of acetone molecule at the vapor/acetone interface. The interfacial acetone molecule is found well-ordered, with one methyl group points away around 14.4° ± 1.9°and another into the bulk liquid around 102.8°± 1.9°from the interface normal, and thus the CO group points into the bulk around 135.8°± 1.9°. These results directly confirmed the highly ordered and even crystal like interfacial structure of the vapor/acetone interface from previous MD simulation. The general formulation and accurate determination of the orientational parameter D can be used to treat interfaces with complex molecular orientations.

AB - We report a direct measurement of the orientation of the two CH3 groups of acetone molecule at the vapor/acetone interface. The interfacial acetone molecule is found well-ordered, with one methyl group points away around 14.4° ± 1.9°and another into the bulk liquid around 102.8°± 1.9°from the interface normal, and thus the CO group points into the bulk around 135.8°± 1.9°. These results directly confirmed the highly ordered and even crystal like interfacial structure of the vapor/acetone interface from previous MD simulation. The general formulation and accurate determination of the orientational parameter D can be used to treat interfaces with complex molecular orientations.

UR - https://www.scopus.com/pages/publications/19744361987

U2 - 10.1016/j.cplett.2005.04.033

DO - 10.1016/j.cplett.2005.04.033

M3 - 文章

AN - SCOPUS:19744361987

SN - 0009-2614

VL - 408

SP - 284

EP - 289

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Determination of the two methyl group orientations at vapor/acetone interface with polarization null angle method in SFG vibrational spectroscopy

Abstract

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