Extended orientational correlation study for molecular liquids containing distorted tetrahedral molecules: Application to methylene halides

Szilvia Pothoczki, László Temleitner, L. Pusztai

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The method of Rey [Rey, J. Chem. Phys. 126, 164506 (2007)] for describing how molecules orient toward each other in systems with perfect tetrahedral molecules is extended to the case of distorted tetrahedral molecules of c 2v symmetry by means of introducing 28 subgroups. Additionally, the original analysis developed for perfect tetrahedral molecules, based on six groups, is adapted for molecules with imperfect tetrahedral shape. Deriving orientational correlation functions have been complemented with detailed analyses of dipole-dipole correlations. This way, (up to now) the most complete structure determination can be carried out for such molecular systems. In the present work, these calculations have been applied for particle configurations resulting from reverse Monte Carlo computer modeling. These particle arrangements are fully consistent with structure factors from neutron and x-ray diffraction measurements. Here we present a complex structural study for methylene halide (chloride, bromide, and iodide) molecular liquids, as possibly the best representative examples. It has been found that the most frequent orientations of molecules are of the 2:2 type over the entire distance range in these liquids. Focusing on the short range orientation, neighboring molecules turn toward each other with there " H,Y "-" H,Y " (Y: Cl, Br, I) edges, apart from CH2 Cl2 where the H,H-H,Cl arrangement is the most frequent. In general, the structure of methylene chloride appears to be different from the structure of the other two liquids.

Original languageEnglish
Article number164511
JournalThe Journal of Chemical Physics
Volume132
Issue number16
DOIs
Publication statusPublished - Apr 28 2010

Fingerprint

methylene
halides
Molecules
Liquids
liquids
molecules
chlorides
dipoles
Methylene Chloride
Iodides
subgroups
Bromides
iodides
Chlorides
bromides
Neutrons
x ray diffraction
Diffraction
neutrons
X rays

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Extended orientational correlation study for molecular liquids containing distorted tetrahedral molecules : Application to methylene halides. / Pothoczki, Szilvia; Temleitner, László; Pusztai, L.

In: The Journal of Chemical Physics, Vol. 132, No. 16, 164511, 28.04.2010.

Research output: Contribution to journalArticle

@article{d1ea7fad29394d0a9b01cc52acd63884,
title = "Extended orientational correlation study for molecular liquids containing distorted tetrahedral molecules: Application to methylene halides",
abstract = "The method of Rey [Rey, J. Chem. Phys. 126, 164506 (2007)] for describing how molecules orient toward each other in systems with perfect tetrahedral molecules is extended to the case of distorted tetrahedral molecules of c 2v symmetry by means of introducing 28 subgroups. Additionally, the original analysis developed for perfect tetrahedral molecules, based on six groups, is adapted for molecules with imperfect tetrahedral shape. Deriving orientational correlation functions have been complemented with detailed analyses of dipole-dipole correlations. This way, (up to now) the most complete structure determination can be carried out for such molecular systems. In the present work, these calculations have been applied for particle configurations resulting from reverse Monte Carlo computer modeling. These particle arrangements are fully consistent with structure factors from neutron and x-ray diffraction measurements. Here we present a complex structural study for methylene halide (chloride, bromide, and iodide) molecular liquids, as possibly the best representative examples. It has been found that the most frequent orientations of molecules are of the 2:2 type over the entire distance range in these liquids. Focusing on the short range orientation, neighboring molecules turn toward each other with there {"} H,Y {"}-{"} H,Y {"} (Y: Cl, Br, I) edges, apart from CH2 Cl2 where the H,H-H,Cl arrangement is the most frequent. In general, the structure of methylene chloride appears to be different from the structure of the other two liquids.",
author = "Szilvia Pothoczki and L{\'a}szl{\'o} Temleitner and L. Pusztai",
year = "2010",
month = "4",
day = "28",
doi = "10.1063/1.3418444",
language = "English",
volume = "132",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "16",

}

TY - JOUR

T1 - Extended orientational correlation study for molecular liquids containing distorted tetrahedral molecules

T2 - Application to methylene halides

AU - Pothoczki, Szilvia

AU - Temleitner, László

AU - Pusztai, L.

PY - 2010/4/28

Y1 - 2010/4/28

N2 - The method of Rey [Rey, J. Chem. Phys. 126, 164506 (2007)] for describing how molecules orient toward each other in systems with perfect tetrahedral molecules is extended to the case of distorted tetrahedral molecules of c 2v symmetry by means of introducing 28 subgroups. Additionally, the original analysis developed for perfect tetrahedral molecules, based on six groups, is adapted for molecules with imperfect tetrahedral shape. Deriving orientational correlation functions have been complemented with detailed analyses of dipole-dipole correlations. This way, (up to now) the most complete structure determination can be carried out for such molecular systems. In the present work, these calculations have been applied for particle configurations resulting from reverse Monte Carlo computer modeling. These particle arrangements are fully consistent with structure factors from neutron and x-ray diffraction measurements. Here we present a complex structural study for methylene halide (chloride, bromide, and iodide) molecular liquids, as possibly the best representative examples. It has been found that the most frequent orientations of molecules are of the 2:2 type over the entire distance range in these liquids. Focusing on the short range orientation, neighboring molecules turn toward each other with there " H,Y "-" H,Y " (Y: Cl, Br, I) edges, apart from CH2 Cl2 where the H,H-H,Cl arrangement is the most frequent. In general, the structure of methylene chloride appears to be different from the structure of the other two liquids.

AB - The method of Rey [Rey, J. Chem. Phys. 126, 164506 (2007)] for describing how molecules orient toward each other in systems with perfect tetrahedral molecules is extended to the case of distorted tetrahedral molecules of c 2v symmetry by means of introducing 28 subgroups. Additionally, the original analysis developed for perfect tetrahedral molecules, based on six groups, is adapted for molecules with imperfect tetrahedral shape. Deriving orientational correlation functions have been complemented with detailed analyses of dipole-dipole correlations. This way, (up to now) the most complete structure determination can be carried out for such molecular systems. In the present work, these calculations have been applied for particle configurations resulting from reverse Monte Carlo computer modeling. These particle arrangements are fully consistent with structure factors from neutron and x-ray diffraction measurements. Here we present a complex structural study for methylene halide (chloride, bromide, and iodide) molecular liquids, as possibly the best representative examples. It has been found that the most frequent orientations of molecules are of the 2:2 type over the entire distance range in these liquids. Focusing on the short range orientation, neighboring molecules turn toward each other with there " H,Y "-" H,Y " (Y: Cl, Br, I) edges, apart from CH2 Cl2 where the H,H-H,Cl arrangement is the most frequent. In general, the structure of methylene chloride appears to be different from the structure of the other two liquids.

UR - http://www.scopus.com/inward/record.url?scp=77952375674&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77952375674&partnerID=8YFLogxK

U2 - 10.1063/1.3418444

DO - 10.1063/1.3418444

M3 - Article

C2 - 20441292

AN - SCOPUS:77952375674

VL - 132

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 16

M1 - 164511

ER -