[Bond selective chemistry beyond the adiabatic approximation]

Technical Report · Sun Feb 28 00:00:00 EST 1993

DOI:https://doi.org/10.2172/7070065· OSTI ID:7070065

Butler, L J

The adiabatic Born-Oppenheimer potential energy surface approximation is not valid for reaction of a wide variety of energetic materials and organic fuels; coupling between electronic states of reacting species plays a key role in determining the selectivity of the chemical reactions induced. This research program initially studies this coupling in (1) selective C-Br bond fission in 1,3- bromoiodopropane, (2) C-S:S-H bond fission branching in CH[sub 3]SH, and (3) competition between bond fission channels and H[sub 2] elimination in CH[sub 3]NH[sub 2].

• Research Organization: Chicago Univ., IL (United States)
• Sponsoring Organization: USDOE; USDOE, Washington, DC (United States)
• DOE Contract Number: FG02-92ER14305
• OSTI ID: 7070065
• Report Number(s): DOE/ER/14305-1; ON: DE93009399
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
HALOGENATED ALIPHATIC HYDROCARBONS
CHEMICAL BONDS
CHEMICAL REACTIONS
METHYLAMINE
THIOLS
ADIABATIC APPROXIMATION
BORN-OPPENHEIMER APPROXIMATION
COUPLING
DEHYDROGENATION
ELECTRONIC STRUCTURE
EXCITED STATES
PROGRESS REPORT
AMINES
DOCUMENT TYPES
ENERGY LEVELS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
400201* - Chemical & Physicochemical Properties