Study of the Structures, Stabilization Energies and         Reactivities of Substituted Methyl and Allyl Radicals       and Homotrimethylenemethane Diradicals (Chemistry)
{'Code': '03090003', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'CHE', 'LongName': 'Division Of Chemistry'}}
{'SignBlockName': 'Thomas C. Farrar', 'PO_EMAI': None, 'PO_PHON': None}
This grant in the Organic and Macromolecular Chemistry Program                  supports the research of Professor Daniel Pasto, which aims at                  an experimental and theoretical study of the electronic and                     physical properties of highly reactive intermediates that                       contain one or more unpaired electrons.  This is an important                   area of chemistry because it is becoming increasingly obvious                   that a great many reactions that were once thought to proceed                   by pathways involving only paired electrons are now known to                    include open-shell species.  Our knowledge of such free radical                 species is rather limited and methods for describing their                      relative energies and those factors that influence their                        chemistry are fundamental to an understanding of mechanistic                    organic chemistry.                                                                                                                                              The calculations will be focused upon the stabilization energy                  to be derived from placing various electron-withdrawing                         and-donating substitutents on radical centers.  The relative                    reactivities of a series of mono- and disubstituted methyl and                  allyl radicals, and homotrimethylenemethane(HTMM) diradicals                    will be examined with a particular emphasis being placed upon                   the origin of captodative effects in such open shell                            intermediates.                                                                                                                                                  Experimental studies on the rate of formation of various HTMM                   diradicals and the regioselectivity of reactions of                             stereoisomerically substituted allyl radicals will complement                   the theoretical investigation.
{'FirstName': 'Daniel', 'LastName': 'Pasto', 'PI_MID_INIT': 'J', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Daniel J Pasto', 'EmailAddress': 'daniel.j.pasto.l@nd.edu', 'NSF_ID': '000118967', 'StartDate': '07/15/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'University of Notre Dame', 'CityName': 'NOTRE DAME', 'ZipCode': '465565708', 'PhoneNumber': '5746317432', 'StreetAddress': '940 GRACE HALL', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Indiana', 'StateCode': 'IN', 'CONGRESSDISTRICT': '02', 'CONGRESS_DISTRICT_ORG': 'IN02', 'ORG_UEI_NUM': 'FPU6XGFXMBE9', 'ORG_LGL_BUS_NAME': 'UNIVERSITY OF NOTRE DAME DU LAC', 'ORG_PRNT_UEI_NUM': 'FPU6XGFXMBE9'}
{'Name': None, 'CityName': None, 'StateCode': None, 'ZipCode': None, 'StreetAddress': None, 'CountryCode': None, 'CountryName': None, 'StateName': None, 'CountryFlag': None, 'CONGRESSDISTRICT': None, 'CONGRESS_DISTRICT_PERF': '""'}
{'Code': '194400', 'Text': 'BIMOLECULAR PROCESSES'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8709725.xml'}