• 130 MB

• ZIP Format

All DFT calculations pertaining to CAAC5 with nitrogen bearing a diisopropylphenyl substituent, two ethyl groups at the quaternary carbon alpha to carbene center, and two methyl groups on the backbone alpha to the nitrogen.

Geometry optimization, frequency and population analyses for the free carbene were performed at the B3LYP/def2-TZVPP level of theory. The .chk, .fchk, and .log files are included for all calculations.

• 263 MB

• ZIP Format

All DFT calculations pertaining to CAAC6 with nitrogen bearing an adamantyl substituent, two methyls at the quaternary carbon alpha to carbene center, and one methyl on the backbone alpha to the nitrogen and its Selenium adduct.

Geometry optimization, frequency and population analyses for the free carbene were performed at the B3LYP/def2-TZVPP level of theory. Geometry optimization (from X-ray starting point), frequency and population analyses for the selenium adduct were performed at the BP86/def2-TZVPP level of theory. The NMR_GIAO calculation on the Se adduct was done at the BP86/def2-TZVPP level of theory with a polarizable continuum model of acetone assuming Bondi atomic radii. The .chk, .fchk, and .log files are included for all calculations.

• 179 MB

• ZIP Format

All DFT calculations pertaining to CAAC6 with nitrogen bearing a cyclohexyl substituent, two methyls at the quaternary carbon alpha to carbene center, and one methyl on the backbone alpha to the nitrogen and its Selenium adduct.

Geometry optimization, frequency and population analyses for the free carbene were performed at the B3LYP/def2-TZVPP level of theory. Geometry optimization (from X-ray starting point), frequency and population analyses for the selenium adduct were performed at the BP86/def2-TZVPP level of theory. The NMR_GIAO calculation on the Se adduct was done at the BP86/def2-TZVPP level of theory with a polarizable continuum model of acetone assuming Bondi atomic radii. The .chk, .fchk, and .log files are included for all calculations.

• 657 MB

• ZIP Format

All calculations pertaining to CAAC6 with nitrogen bearing a diisopropylphenyl substituent, an adamantyl group containing the quaternary carbon alpha to carbene center, and two methyl groups on the backbone alpha to the nitrogen and its Selenium adduct.

Geometry optimization, frequency and population analyses for the free carbene were performed at the B3LYP/def2-TZVPP level of theory. Geometry optimization (from X-ray starting point), frequency and population analyses for the selenium adduct were performed at the BP86/def2-TZVPP level of theory. An additional population analysis based on Natural Bond Orbital theory was performed and included for the reader's convenience. The NMR_GIAO calculation on the Se adduct was done at the BP86/def2-TZVPP level of theory with a polarizable continuum model of chloroform assuming Bondi atomic radii. The .chk, .fchk, and .log files are included for all calculations.

• 130 MB

• ZIP Format

All DFT calculations pertaining to CAAC6 with nitrogen bearing a diisopropylphenyl substituent, two ethyl groups at the quaternary carbon alpha to carbene center, and one methyl on the backbone alpha to the nitrogen.

Geometry optimization, frequency and population analyses for the free carbene were performed at the B3LYP/def2-TZVPP level of theory. The .chk, .fchk, and .log files are included for all calculations.

• 143 MB

• ZIP Format

All DFT calculations pertaining to CAAC6 with nitrogen bearing a diisopropylphenyl substituent, two ethyl groups at the quaternary carbon alpha to carbene center, and two methyl groups on the backbone alpha to the nitrogen.

Geometry optimization, frequency and population analyses for the free carbene were performed at the B3LYP/def2-TZVPP level of theory. The .chk, .fchk, and .log files are included for all calculations.

• 204 MB

• ZIP Format

All DFT calculations pertaining to CAAC6 with nitrogen bearing an isopropyl substituent, two methyls at the quaternary carbon alpha to carbene center, and one methyl on the backbone alpha to the nitrogen and its Selenium adduct.

Geometry optimization, frequency and population analyses for the free carbene were performed at the B3LYP/def2-TZVPP level of theory. Geometry optimization (from X-ray starting point), frequency and population analyses for the selenium adduct were performed at the BP86/def2-TZVPP level of theory. The NMR_GIAO calculations on the Se adducts were done at the BP86/def2-TZVPP level of theory with a polarizable continuum model of acetone assuming Bondi atomic radii. The "nonXray_rotamer" was created from the tBuMe2CAAC6_1Me adduct crystal structure after one methyl subtituent on the t-butyl was replaced with a hydrogen then optimized at the BP86/def2-TZVPP level of theory, with subsequent frequency and population analyses at the same level. NMR_GIAO calculation on the nonXray_rotamer was done at the BP86/def2-TZVPP level of theory with a polarizable continuum model of acetone assuming Bondi atomic radii. The .chk, .fchk, and .log files are included for all calculations.

• 143 MB

• ZIP Format

All DFT calculations pertaining to CAAC6 with nitrogen bearing a tert-butyl substituent, two methyls at the quaternary carbon alpha to carbene center, and one methyl on the backbone alpha to the nitrogen and its Selenium adduct.

Geometry optimization, frequency and population analyses for the free carbene were performed at the B3LYP/def2-TZVPP level of theory. Geometry optimization (from X-ray starting point), frequency and population analyses for the selenium adduct were performed at the BP86/def2-TZVPP level of theory. The NMR_GIAO calculation on the Se adducts was done at the BP86/def2-TZVPP level of theory with a polarizable continuum model of acetone assuming Bondi atomic radii. The .chk, .fchk, and .log files are included for all calculations.

• 8.73 MB

• ZIP Format

All calculations pertaining to Me2Se, which serves as an NMR 0 ppm standard. Comparison of isotropic shielding values between this and other Se compounds is comparable to what is done experimentally.

Geometry optimization, frequency and population analyses were performed at the BP86/def2-TZVPP level of theory. The NMR_GIAO calculations were done at the BP86/def2-TZVPP level of theory with a polarizable continuum model of both chloroform and acetone assuming Bondi atomic radii. The .chk, .fchk, and .log files are included for all calculations.