DOI: 10.14469/hpc/10261 Metadata

Created: 2022-03-22 09:58

Last modified: 2022-06-08 12:21

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: P81664: "catalytic dir amidation react".

Description

Gaussian 16 calculations of 19F NMR chemical shifts.

Member of collection / collaboration

DOI	Description
10.14469/hpc/8772	A computational tool to accurately and quickly predict 19F NMR shifts of molecules with fluorine-carbon and fluorine-boron bonds.

Members

DOI	Description
10.14469/hpc/10396	NMR Experimental data for difluoro(phenyl)borane
10.14469/hpc/10262	p-F-Ph-BF3 (-) 0.0 Cs d-aug-cc-pvdz
10.14469/hpc/10263	p-F-Ph-BF3 (-) 90.0 Cs d-aug-cc-pvdz
10.14469/hpc/10264	CFCl3 DMSO d-aug-cc-pvdz
10.14469/hpc/10265	p-F-Ph-BF3 (-) 90.0 Cs aug-cc-pvdz
10.14469/hpc/10266	p-F-Ph-BF3 (-) 0.0 Cs aug-cc-pvdz
10.14469/hpc/10273	97, diaxial, d-aug-cc-pvdz on F, aug-cc-pvdz on Si
10.14469/hpc/10274	PhBF2---thf syn G = -688.470846
10.14469/hpc/10279	UYELAN, 19F -56.4 19F expt Benzene -58.8 calc
10.14469/hpc/10283	NUJQUE, open form (-54.5) CDCl3 calc -88, -94.
10.14469/hpc/10285	ZICMIJ, -149.1, closed form CDCl3 calc -156.7, G = -934.313438
10.14469/hpc/10290	TAKWIO, -61.6, -52.8 C6D6 (open form only) calc -56.5, -60.8 and -13.1
10.14469/hpc/10291	PhBF2---thf in thf syn open G = -688.471430 DG = 5.9
10.14469/hpc/10293	CICPEM, open form, CDCl3 G = -890.104512
10.14469/hpc/10295	CICPEM, closed form, CDCl3 G = -890.142043 DG = 23.5
10.14469/hpc/10296	ZICMIJ, open form as inflexion point (hidden intermediate) G = -934.291585 DG = 13.7 19F = -81.2, -86.7
10.14469/hpc/10297	LOCNOJ closed, G = -1158.171541 F = -166.3
10.14469/hpc/10298	LOCNOJ open G = -1158.120089
10.14469/hpc/10299	CUJSEG, closed form, R=H, CDCl3, Cs symmetry 19F = -174.1 G = -1623.187374
10.14469/hpc/10300	Formic acid in formic acid G = -189.729859
10.14469/hpc/10301	acetic acid in acetic acid G = -229.021554
10.14469/hpc/10302	CFCl3 in chloroform
10.14469/hpc/10303	CFCl3 in acetonitrile
10.14469/hpc/10304	CFCl3 in formic acid
10.14469/hpc/10305	CFCl3 in acetic acid
10.14469/hpc/10306	PhBF2+formic acid, closed, G = -645.879151 19F -149.1, -154.1 = 151.6
10.14469/hpc/10307	PhBF2 in acetic acid
10.14469/hpc/10308	PhBF2 in formic acid
10.14469/hpc/10310	PhBF2+acetic acid, closed G = -685.174107 (+4.2)
10.14469/hpc/10312	Thiophene in thiophene G = -552.930385
10.14469/hpc/10313	PhBF2 in pyridine G = -456.159663
10.14469/hpc/10314	PhBF2 in thiophene G = -456.158297
10.14469/hpc/10315	Pyridine in pyridine G = -248.166807
10.14469/hpc/10316	PhBF2 in thiophene, closed
10.14469/hpc/10317	CFCl3 in thiophene
10.14469/hpc/10318	CFCl3 in pyridine
10.14469/hpc/10319	CFCl3 in acetonitrile
10.14469/hpc/10320	CFCl3 in chloroform
10.14469/hpc/10321	CFCl3 in thf
10.14469/hpc/10322	PhBF2+pyridine, closed, -168.2, -169.1 (-168.7) G = -704.290940
10.14469/hpc/10324	CUJSEG, open form, CDCl3, R=H G = -1623.122442
10.14469/hpc/10329	TAKWIO, in thf as solvent, G = -1935.764941
10.14469/hpc/10330	UYELAN, open, in thf G = -1317.971665 (thf G = -232.321333, total = -1,550.292998
10.14469/hpc/10334	TAKWIO, closed with thf in thf G = -2168.068514 (-2,168.086274 separate) DG = 11.1
10.14469/hpc/10335	UYELAN, closed with thf in thf G = -1550.279298 DG = 8.6
10.14469/hpc/10284	NUJQUE, closed form (-54.5) in CDCl3 -139.4 G = -795.885689
10.14469/hpc/10338	Sulfolane, G = -705.690341
10.14469/hpc/10339	PhBF2 in sulfolane, G = -456.159277 (sum = -1,161.849618)
10.14469/hpc/10340	PhBF2-sulfolane in sulfolane, G = -1161.844527 ( = +0.34)
10.14469/hpc/10288	Acetonitrile, C3v in acetonitrile G = -132.706481. Sum of individual separated components, -588.865732
10.14469/hpc/10281	PhBF2-acetonitrile in acetonitrile, bound 4-coordinate form, G = -588.860266 (separated -588.865732) DG = +3.4
10.14469/hpc/10289	PhBF2 in acetonitrile 3-coordinate form, G = -456.159251 Sum of individual separated components, -588.865732
10.14469/hpc/10294	PhBF2 in acetonitrile, as separated 3-coordinate supermolecule G = -588.858360 DG = 1.2 compared to closed form.
10.14469/hpc/10287	PhBF2 in thf G = -456.158729 Combined individual energies G = -688.480062
10.14469/hpc/10278	thf in thf G =-232.321333. Combined individual energies G = -688.480062
10.14469/hpc/10277	PhBF2---thf in thf syn closed G = -688.480827 (separated -688.480062) DG = -0.48 kcal/mol
10.14469/hpc/10286	PhBF2---thf in thf syn 3-coordinate supermolecule, G = -688.466399
10.14469/hpc/10389	BF3.OEt2 in pyridine. wB97XD/aug-cc-pvdz, B Isotropic =

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