Cyclohexane Conformational Change

Twist to boat conformational change of cyclohexane.

Post date: Aug 9, 2021
Dynamics calculation by: Michelle, Tiffy

Color Coding for Dynamics:
color-coding

Reaction Mechanism

Twist to boat conformational change of cyclohexane

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Movie of dynamics trajectory

Major trajectory

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Movie of IRC

IRC of the reaction

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Keywords and level of theory for the calculation:
TS optimization:

opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) scf=xqc

HP freq calculation:

freq=hpmodes b3lyp/6-31g(d)

IRC calculation (lqa keyword):

irc=(calcfc,maxpoints=300,lqa) b3lyp/6-31g(d)

Dynamics:

progdyn.conf: method b3lyp/6-31g(d), classical 0


More details about input and output files see here.