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Results: 1-25 | 26-50 |
Results: 26-50/50
THE IMPORTANCE OF INCLUDING DYNAMIC ELECTRON CORRELATION IN AB-INITIOCALCULATIONS
Authors: BORDEN WT DAVIDSON ER
Citation: Wt. Borden et Er. Davidson, THE IMPORTANCE OF INCLUDING DYNAMIC ELECTRON CORRELATION IN AB-INITIOCALCULATIONS, Accounts of chemical research, 29(2), 1996, pp. 67-75
SYNTHESIS AND STUDY OF THE (PH(3)P)(2)PT COMPLEXES OF 3 MEMBERS OF A SERIES OF HIGHLY PYRAMIDALIZED ALKENES
Authors: NICOLAIDES A SMITH JM KUMAR A BARNHART DM BORDEN WT
Citation: A. Nicolaides et al., SYNTHESIS AND STUDY OF THE (PH(3)P)(2)PT COMPLEXES OF 3 MEMBERS OF A SERIES OF HIGHLY PYRAMIDALIZED ALKENES, Organometallics, 14(7), 1995, pp. 3475-3485
CASSCF AND CASPT2N CALCULATIONS PREDICT SINGLET CYCLOPENTAN-2-ONE-1,3-DIYL IS STABLE TOWARD CLOSURE TO BICYCLO[2.1.0]PENTAN-5-ONE
Authors: POWELL HK BORDEN WT
Citation: Hk. Powell et Wt. Borden, CASSCF AND CASPT2N CALCULATIONS PREDICT SINGLET CYCLOPENTAN-2-ONE-1,3-DIYL IS STABLE TOWARD CLOSURE TO BICYCLO[2.1.0]PENTAN-5-ONE, Journal of organic chemistry, 60(9), 1995, pp. 2654-2655
AB-INITIO CALCULATIONS ON THE BETA-CLEAVAGE REACTIONS OF POLYCYCLIC RADICALS - WHY DOES CUBYLCARBINYL REACT MUCH FASTER THAN EITHER HOMOCUBYL OR 1-BICYCLO[1.1.1]PENTYL
Authors: LEE MS HROVAT DA BORDEN WT
Citation: Ms. Lee et al., AB-INITIO CALCULATIONS ON THE BETA-CLEAVAGE REACTIONS OF POLYCYCLIC RADICALS - WHY DOES CUBYLCARBINYL REACT MUCH FASTER THAN EITHER HOMOCUBYL OR 1-BICYCLO[1.1.1]PENTYL, Journal of the American Chemical Society, 117(41), 1995, pp. 10353-10357
AB-INITIO CALCULATIONS SHOW WHY M-PHENYLENE IS NOT ALWAYS A FERROMAGNETIC COUPLER
Authors: FANG S LEE MS HROVAT DA BORDEN WT
Citation: S. Fang et al., AB-INITIO CALCULATIONS SHOW WHY M-PHENYLENE IS NOT ALWAYS A FERROMAGNETIC COUPLER, Journal of the American Chemical Society, 117(25), 1995, pp. 6727-6731
A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION
Authors: SHAIK S SCHLEYER PV",FRANCL,"WILLIAMS F HOUK KN",REYNOLDS,MITCHELL,"BORDEN WT SHAIK S MICHL J",QUAPP,TRUHLAR,"SCHLEGEL HB KARPLUS M MCDOUALL JJW TOMASI J",VANDUIJNEN,"BUTLER LJ",OLIVUCCI,SIMONS,BALLY,WALSH,"WILSON S
Citation: S. Shaik et al., A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1605-1616
A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION
Authors: SHAIK S BERNARDI F CLARK T NGUYEN MT",OLIVUCCI,"TRUHLAR DG BORDEN WT BUTLER LJ SCHLEYER PV KARADAKOV PB HOUK KN GERRATT J ROBB MA STONE AJ WILLIAMS F KARPLUS M",BALLY,WILSON,"MICHL J",WALSH,"TOMASI J BERTRAN J
Citation: S. Shaik et al., A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1669-1680
POTENTIAL SURFACES FOR CYCLOPROPANE STEREOMUTATIONS - WHAT A DIFFERENCE GEMINAL FLUORINES MAKE
Authors: GETTY SJ HROVAT DA XU JD BARKER SA BORDEN WT
Citation: Sj. Getty et al., POTENTIAL SURFACES FOR CYCLOPROPANE STEREOMUTATIONS - WHAT A DIFFERENCE GEMINAL FLUORINES MAKE, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1689-1701
A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION
Authors: BORDEN WT WILLIAMS F",BALLY,"MICHL J NGUYEN MT SHAIK S SCHLEYER PV JORGENSEN WL",SAUNDERS,"MOLINER V LIU YP TRUHLAR DG",PANETH,RODRIGUEZ,CHILD,FRANCL,ASSFELD
Citation: Wt. Borden et al., A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1733-1744
A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION
Authors: KARADAKOV PB TOMASI J WILLIAMS F",MAERKER,"BERTRAN J NGUYEN MT SHAIK S KARPLUS M GERRATT J SCHLEYER PV TRUHLAR DG",MITCHELL,"BORDEN WT",WALSH,CLARK,BALLY,"BUTLER LJ HOUK KN
Citation: Pb. Karadakov et al., A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1799-1810
ATTEMPTED PREPARATION OF 5,5-DIFLUORO-1,4-DIPHENYLBICYCLO[2.1.0]PENTANE - SERENDIPITOUS SYNTHESIS OF 1,3-DIFLUORO-2,4-DIPHENYLBENZENE
Authors: LEWIS SB BORDEN WT
Citation: Sb. Lewis et Wt. Borden, ATTEMPTED PREPARATION OF 5,5-DIFLUORO-1,4-DIPHENYLBICYCLO[2.1.0]PENTANE - SERENDIPITOUS SYNTHESIS OF 1,3-DIFLUORO-2,4-DIPHENYLBENZENE, Tetrahedron letters, 35(9), 1994, pp. 1357-1360
AB-INITIO CALCULATIONS OF THE RELATIVE RESONANCE STABILIZATION ENERGIES OF ALLYL AND BENZYL RADICALS
Authors: HROVAT DA BORDEN WT
Citation: Da. Hrovat et Wt. Borden, AB-INITIO CALCULATIONS OF THE RELATIVE RESONANCE STABILIZATION ENERGIES OF ALLYL AND BENZYL RADICALS, Journal of physical chemistry, 98(41), 1994, pp. 10460-10464
SOLVENT EFFECTS ON THE RING-OPENING OF CYCLOPROPANONES TO OXYALLYLS -A COMBINED AB-INITIO AND MONTE-CARLO STUDY
Authors: LIM DC HROVAT DA BORDEN WT JORGENSEN WL
Citation: Dc. Lim et al., SOLVENT EFFECTS ON THE RING-OPENING OF CYCLOPROPANONES TO OXYALLYLS -A COMBINED AB-INITIO AND MONTE-CARLO STUDY, Journal of the American Chemical Society, 116(8), 1994, pp. 3494-3499
AB-INITIO CALCULATIONS ON THE STEREOMUTATION OF 1,1-DIFLUOROCYCLOPROPANE - PREDICTION OF A SUBSTANTIAL PREFERENCE FOR COUPLED DISROTATION OF THE METHYLENE GROUPS
Authors: GETTY SJ HROVAT DA BORDEN WT
Citation: Sj. Getty et al., AB-INITIO CALCULATIONS ON THE STEREOMUTATION OF 1,1-DIFLUOROCYCLOPROPANE - PREDICTION OF A SUBSTANTIAL PREFERENCE FOR COUPLED DISROTATION OF THE METHYLENE GROUPS, Journal of the American Chemical Society, 116(4), 1994, pp. 1521-1527
THE COPE REARRANGEMENT REVISITED AGAIN - RESULTS OF AB-INITIO CALCULATIONS BEYOND THE CASSCF LEVEL
Authors: HROVAT DA MOROKUMA K BORDEN WT
Citation: Da. Hrovat et al., THE COPE REARRANGEMENT REVISITED AGAIN - RESULTS OF AB-INITIO CALCULATIONS BEYOND THE CASSCF LEVEL, Journal of the American Chemical Society, 116(3), 1994, pp. 1072-1076
MCSCF AND CASPT2N CALCULATIONS ON THE EXCITED-STATES OF 1,2,4,5-TETRAMETHYLENEBENZENE - THE UV-VIS SPECTRUM OBSERVED BELONGS TO THE SINGLET-STATE OF THE DIRADICAL
Authors: HROVAT DA BORDEN WT
Citation: Da. Hrovat et Wt. Borden, MCSCF AND CASPT2N CALCULATIONS ON THE EXCITED-STATES OF 1,2,4,5-TETRAMETHYLENEBENZENE - THE UV-VIS SPECTRUM OBSERVED BELONGS TO THE SINGLET-STATE OF THE DIRADICAL, Journal of the American Chemical Society, 116(14), 1994, pp. 6327-6331
AB-INITIO CALCULATIONS INDICATE THAT A POLAR EFFECT CAUSES ABSTRACTION OF CUBYL HYDROGENS FROM METHYLCUBANE TO BE FAVORED KINETICALLY
Authors: HROVAT DA BORDEN WT
Citation: Da. Hrovat et Wt. Borden, AB-INITIO CALCULATIONS INDICATE THAT A POLAR EFFECT CAUSES ABSTRACTION OF CUBYL HYDROGENS FROM METHYLCUBANE TO BE FAVORED KINETICALLY, Journal of the American Chemical Society, 116(14), 1994, pp. 6459-6460
AB-INITIO CALCULATIONS OF THE POTENTIAL SURFACES FOR THE LOWEST SINGLET AND TRIPLET-STATES OF 2,2-DIFLUOROCYCLOPENTANE-1,3-DIYL - THE SINGLET DIRADICAL LIES BELOW THE TRIPLET
Authors: XU JD HROVAT DA BORDEN WT
Citation: Jd. Xu et al., AB-INITIO CALCULATIONS OF THE POTENTIAL SURFACES FOR THE LOWEST SINGLET AND TRIPLET-STATES OF 2,2-DIFLUOROCYCLOPENTANE-1,3-DIYL - THE SINGLET DIRADICAL LIES BELOW THE TRIPLET, Journal of the American Chemical Society, 116(12), 1994, pp. 5425-5427
PROTON AFFINITIES OF FREE-RADICALS MEASURED BY THE KINETIC METHOD
Authors: HOKE SH YANG SS COOKS RG HROVAT DA BORDEN WT
Citation: Sh. Hoke et al., PROTON AFFINITIES OF FREE-RADICALS MEASURED BY THE KINETIC METHOD, Journal of the American Chemical Society, 116(11), 1994, pp. 4888-4892
THE COPE REARRANGEMENT REVISITED AGAIN - RESULTS OF AB-INITIO CALCULATIONS BEYOND THE CASSCF LEVEL (VOL 116, PG 1072, 1994)
Authors: HROVAT DA MOROKUMA K BORDEN WT
Citation: Da. Hrovat et al., THE COPE REARRANGEMENT REVISITED AGAIN - RESULTS OF AB-INITIO CALCULATIONS BEYOND THE CASSCF LEVEL (VOL 116, PG 1072, 1994), Journal of the American Chemical Society, 116(10), 1994, pp. 4529-4529
VIOLATIONS OF HUNDS RULE IN NON-KEKULE HYDROCARBONS - THEORETICAL PREDICTION AND EXPERIMENTAL-VERIFICATION
Authors: BORDEN WT IWAMURA H BERSON JA
Citation: Wt. Borden et al., VIOLATIONS OF HUNDS RULE IN NON-KEKULE HYDROCARBONS - THEORETICAL PREDICTION AND EXPERIMENTAL-VERIFICATION, Accounts of chemical research, 27(4), 1994, pp. 109-116
QUALITATIVE METHODS FOR PREDICTING THE GROUND-STATES OF NON-KEKULE HYDROCARBONS AND THE EFFECTS OF HETEROATOM SUBSTITUTION ON THE ORDERING OF THE ELECTRONIC STATES
Authors: BORDEN WT
Citation: Wt. Borden, QUALITATIVE METHODS FOR PREDICTING THE GROUND-STATES OF NON-KEKULE HYDROCARBONS AND THE EFFECTS OF HETEROATOM SUBSTITUTION ON THE ORDERING OF THE ELECTRONIC STATES, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 232, 1993, pp. 195-218
NMR AND MOLECULAR MECHANICS STUDIES OF THE CONFORMATIONAL DYNAMICS OFTRICYCLO[3.3.3.03,7]UNDECANE DERIVATIVES
Authors: SMITH JM HROVAT DA BORDEN WT
Citation: Jm. Smith et al., NMR AND MOLECULAR MECHANICS STUDIES OF THE CONFORMATIONAL DYNAMICS OFTRICYCLO[3.3.3.03,7]UNDECANE DERIVATIVES, Tetrahedron letters, 34(38), 1993, pp. 5991-5994
SYNTHESIS AND SPECTROSCOPY OF TRICYCLO[3.3.3.0(3,7)]UNDEC-3(7)-ENE - CONFIRMATION OF COMPUTATIONAL PREDICTIONS REGARDING THE EFFECTS OF PYRAMIDALIZATION ON ALKENE IONIZATION ENERGIES AND ELECTRON-AFFINITIES
Authors: SMITH JM HROVAT DA BORDEN WT ALLAN M ASMIS KR BULLIARD C HASELBACH E MEIER UC
Citation: Jm. Smith et al., SYNTHESIS AND SPECTROSCOPY OF TRICYCLO[3.3.3.0(3,7)]UNDEC-3(7)-ENE - CONFIRMATION OF COMPUTATIONAL PREDICTIONS REGARDING THE EFFECTS OF PYRAMIDALIZATION ON ALKENE IONIZATION ENERGIES AND ELECTRON-AFFINITIES, Journal of the American Chemical Society, 115(9), 1993, pp. 3816-3817
CI CALCULATIONS ON DIDEHYDROBENZENES PREDICT HEATS OF FORMATION FOR THE META AND PARA ISOMERS THAT ARE SUBSTANTIALLY HIGHER THAN PREVIOUS EXPERIMENTAL VALUES
Authors: NICOLAIDES A BORDEN WT
Citation: A. Nicolaides et Wt. Borden, CI CALCULATIONS ON DIDEHYDROBENZENES PREDICT HEATS OF FORMATION FOR THE META AND PARA ISOMERS THAT ARE SUBSTANTIALLY HIGHER THAN PREVIOUS EXPERIMENTAL VALUES, Journal of the American Chemical Society, 115(25), 1993, pp. 11951-11957
Risultati: 1-25 | 26-50 |