Geometry Optimizations

molecules
videos & enlarged images
cvd alternate images

TEXT DISCUSSION

ferrocene

EXAMPLE 3.1: OPTIMIZING DECAMETHYLZINCOCENENE

decamethyldizincocene
decamethylzincocene
zincocene
Optimization of η1η5 decamethylzincocene
Optimization of η5η5 decamethylzincocene (D5d)
molecules in the vinyl series

EXAMPLE 3.2: OPTIMIZING COBALT(III) ACETYLACETONATE

cobalt (III) acetylacetonate

EXAMPLE 3.3: LOCATING A TRANSITION STRUCTURE WITH QST2

hydrogen molecule
silane
silylene

EXAMPLE 3.4: TRANSITION STRUCTURE FOR VINYL AZIDE DECOMPOSITION

3-fluoropropene
acetonitrile
fluoropropene
vinyl azide

EXAMPLE 3.5: EXPLORING THE C₃H₅F POTENTIAL ENERGY SURFACE

fluoropropene
isomers of 1-fluoropropene
normal mode corresponding to imaginary frequency: cis-trans interconversion
TS between cis and trans isomers of 1-fluoropropene
1-fluoropropene cis-trans TS imaginary frequency
trans 1-fluoropropene (CCCH=180) imaginary frequency

EXAMPLE 3.6: AZIDE DECOMPOSITION: CONCERTED vs. STEPWISE MECHANISMS

dimethylimine
isopropylazide
nitrogen molecule
vinyl azide decomposition QST3 TS optimization

EXERCISE 3.1: COMPARING STRUCTURES IN THE VINYL SERIES

ethylene
fluoroethylene
propene
vinyl alcohol
vinyl amine
vinyl chloride
characterizing planar vinyl amine

EXERCISE 3.2: COMPARING C₆₀O ISOMERS

buckminsterfullerene oxide

EXERCISE 3.3: LOCATING A TRANSITION STRUCTURE ON THE GeH₄ PES

GeH₂
germane
germanium dioxide
hydrogen molecule

EXERCISE 3.4: MODELING HYDROGEN SHIFTS IN C₃H₅F

fluoropropene
completed QST3 input setup
fluoropropene compounds involved in 1,3 hydrogen shift
GaussView connection editor
normal mode corresponding to imaginary frequency: 1,3 hydrogen shift reaction

ADVANCED EXAMPLE 3.7: APPROACHES TO THE ACETALDEHYDE-VINYL ALCOHOL TS

acetic acid imaginary frequency

ADVANCED EXERCISE 3.5: PROTONATION AND PROTON TRANSFERS IN ALLENES

1,1,3,3-tetramethyl-2-propenyl cation
1,1,3,3-tetramethylallene
1,1,3,3-tetramethylallyl cation
final energetic results: allenes study

ADVANCED EXERCISE 3.6: PERIODIC TRENDS IN TRANSITION METAL COMPLEXES

chromium hexacarbonyl
molybdenum hexacarbonyl
tungsten hexacarbonyl

ADVANCED EXERCISE 3.7: HCO(CO)₄ ISOMERS

hydridocobalt tetracarbonyl

ADVANCED EXERCISE 3.8: OPTIMIZING THE BOND LENGTH OF HF

hydrogen fluoride

ADVANCED EXERCISE 3.9: SEARCHING FOR A SYMMETRIC MINIMUM

decamethylzincocene