Inelastic neutron scattering spectra of pagodane: Experiment and DFT calculations

Damian G. Allis; Horst Prinzbach; Bruce S. Hudson

doi:10.1016/j.cplett.2004.01.076

Inelastic neutron scattering spectra of pagodane: Experiment and DFT calculations

Damian G. Allis, Horst Prinzbach, Bruce S. Hudson

Department of Chemistry

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

10 Scopus citations

Abstract

The inelastic neutron scattering (INS) spectrum of [1.1.1.1]-pagodane is presented through 1600 cm^-1. The INS spectrum is divisible into a region of well-resolved vibrational features (200-750 cm^-1) and a second region of overlapping transitions (750-1600 cm^-1) that contains the majority of all molecular modes. Comparison of the INS spectrum with a B3LYP/6-31G** calculation for the isolated molecule reveals notable differences in several low frequency modes while generally agreeing at higher frequency. Periodic density functional theory (DFT) calculations are employed to determine whether intermolecular interactions are the origin of these differences between the B3LYP/6-31G** and INS spectra.

Original language	English (US)
Pages (from-to)	356-363
Number of pages	8
Journal	Chemical Physics Letters
Volume	386
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2004.01.076
State	Published - Mar 11 2004

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2004.01.076

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@article{015ad9a908b14c1a8a03995fc8d2e0ba,

title = "Inelastic neutron scattering spectra of pagodane: Experiment and DFT calculations",

abstract = "The inelastic neutron scattering (INS) spectrum of [1.1.1.1]-pagodane is presented through 1600 cm-1. The INS spectrum is divisible into a region of well-resolved vibrational features (200-750 cm-1) and a second region of overlapping transitions (750-1600 cm-1) that contains the majority of all molecular modes. Comparison of the INS spectrum with a B3LYP/6-31G** calculation for the isolated molecule reveals notable differences in several low frequency modes while generally agreeing at higher frequency. Periodic density functional theory (DFT) calculations are employed to determine whether intermolecular interactions are the origin of these differences between the B3LYP/6-31G** and INS spectra.",

author = "Allis, {Damian G.} and Horst Prinzbach and Hudson, {Bruce S.}",

note = "Funding Information: The Rutherford Appleton Laboratory is thanked for neutron beam access at the ISIS Facility where the TOSCA spectrometer was used. This work was supported by US National Science Foundation grant CHE 0240104 and by the US Department of Energy grant DE-FG02-01ER14245 and utilized the SGI Origin Array at the National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign. We thank Dr. Dale Braden of Schr{\"o}dinger, Inc., Portland, Oregon for performing the B3LYP/tzv* calculation using the Schr{\"o}dinger program Jaguar. ",

year = "2004",

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doi = "10.1016/j.cplett.2004.01.076",

language = "English (US)",

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pages = "356--363",

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T1 - Inelastic neutron scattering spectra of pagodane

T2 - Experiment and DFT calculations

AU - Allis, Damian G.

AU - Prinzbach, Horst

AU - Hudson, Bruce S.

N1 - Funding Information: The Rutherford Appleton Laboratory is thanked for neutron beam access at the ISIS Facility where the TOSCA spectrometer was used. This work was supported by US National Science Foundation grant CHE 0240104 and by the US Department of Energy grant DE-FG02-01ER14245 and utilized the SGI Origin Array at the National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign. We thank Dr. Dale Braden of Schrödinger, Inc., Portland, Oregon for performing the B3LYP/tzv* calculation using the Schrödinger program Jaguar.

PY - 2004/3/11

Y1 - 2004/3/11

N2 - The inelastic neutron scattering (INS) spectrum of [1.1.1.1]-pagodane is presented through 1600 cm-1. The INS spectrum is divisible into a region of well-resolved vibrational features (200-750 cm-1) and a second region of overlapping transitions (750-1600 cm-1) that contains the majority of all molecular modes. Comparison of the INS spectrum with a B3LYP/6-31G** calculation for the isolated molecule reveals notable differences in several low frequency modes while generally agreeing at higher frequency. Periodic density functional theory (DFT) calculations are employed to determine whether intermolecular interactions are the origin of these differences between the B3LYP/6-31G** and INS spectra.

AB - The inelastic neutron scattering (INS) spectrum of [1.1.1.1]-pagodane is presented through 1600 cm-1. The INS spectrum is divisible into a region of well-resolved vibrational features (200-750 cm-1) and a second region of overlapping transitions (750-1600 cm-1) that contains the majority of all molecular modes. Comparison of the INS spectrum with a B3LYP/6-31G** calculation for the isolated molecule reveals notable differences in several low frequency modes while generally agreeing at higher frequency. Periodic density functional theory (DFT) calculations are employed to determine whether intermolecular interactions are the origin of these differences between the B3LYP/6-31G** and INS spectra.

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SP - 356

EP - 363

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Inelastic neutron scattering spectra of pagodane: Experiment and DFT calculations

Abstract

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