Amide

DOI: 10.14469/hpc/312 Metadata

Created: 2016-03-06 18:56

Last modified: 2019-02-18 16:26

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Portal project

Members

DOI	Description
10.14469/hpc/481	MeB(NR2)(N(TMS))2 + CO2 N-adduct TS TZVPP
10.14469/hpc/948	Me2B(NHMe)1 + RCO2H TS TZVPP reactant, no PT
10.14469/hpc/937	BF3. Et2O in diethyl ether
10.14469/hpc/710	TS2 IRC
10.14469/hpc/3710	11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. Not included
10.14469/hpc/4174	Marco 1 wB97XD
10.14469/hpc/713	TS1 NBO
10.14469/hpc/475	MeB(NR2)(NNH2) + CO2 N-adduct TS TZVPP
10.14469/hpc/1058	RUWFOE model of two boron units Diels Alder cycloaddition, TS with Me replacing NHMe twice
10.14469/hpc/3735	7-methyl-2-phenyl-1,2-dihydro-[1,3,2]diazaborolo[1,5-a]pyridine, in benzene B3LYP+GD3BJb wB97XD/aug-cc-pvdz
10.14469/hpc/1144	RUWFOE model of two boron units Diels Alder cycloaddition, reactant, H-bonded
10.14469/hpc/476	MeB(NR2)2 + CO2 N-adduct TS TZVPP IRC
10.14469/hpc/472	MeB(NR2)2 + CO2 N-adduct O-B form TS
10.14469/hpc/473	MeB(NR2)2 + CO2 N-adduct TS TZVPP
10.14469/hpc/474	MeB(NR2)2 + CO2 N-adduct
10.14469/hpc/997	4H2O
10.14469/hpc/694	MeB(NR2)(N(TMS))2 + CO2 N-adduct React TZVPP
10.14469/hpc/698	MeB(NR2)1 + CO2 TS TZVPP IRC
10.14469/hpc/700	B(NR2)3 + CO2 TS TZVPP IRC
10.14469/hpc/702	Boronic 1 => 2 TS IRC
10.14469/hpc/703	B(NR2)3 + RCO2H TS TZVPP IRC
10.14469/hpc/704	MeB(NHMe)3 + RCO2H IRC
10.14469/hpc/705	Me2B(NR2)1 + CO2 TS TZVPP reactant
10.14469/hpc/706	B(NR2)3 + CO2 TS TZVPP reactant
10.14469/hpc/711	TS1 IRC
10.14469/hpc/712	TS2 NBO
10.14469/hpc/714	Int1 NBO
10.14469/hpc/717	B(NHMe)3 + RCO2H TS TZVPP, no PT
10.14469/hpc/718	BF3. Et2O in CDCl3
10.14469/hpc/1015	RUWFOE model of two boron units no PT
10.14469/hpc/1057	RUWFOE model of two boron units Diels Alder cycloaddition, IRC
10.14469/hpc/1063	RUWFOE model of two boron units, PT between reagent and acetic acid TS
10.14469/hpc/1092	boronic new, C...N formation Sheppards proposal C...N, product after PT to O to form amide
10.14469/hpc/1252	Sheppards proposal, O replacing bridging N scan O...B formation IRC derived reactant
10.14469/hpc/1253	Sheppards proposal, O replacing bridging N scan O...B formation IRC derived product
10.14469/hpc/1309	methand dummy
10.14469/hpc/4176	Marco 4
10.14469/hpc/1579	Sheppards proposal, O replacing bridging N IRC N---C TS, OH replacing NHMe
10.14469/hpc/1602	Reactant of 2nd cycle + H2O, OH replacing NHMe, alt conformation
10.14469/hpc/1627	boronic new, C...N formation Sheppards proposal, O replacing bridging N TS, OH replacing NHMe, IRC
10.14469/hpc/1671	1B B(OCH2CF3)4 (-) PhCH2NH4(+)
10.14469/hpc/1674	11B B(NMe2)3 phenylacetate ZW
10.14469/hpc/1709	11B B(NHMe2)(phenylacetate)3 ZW
10.14469/hpc/1724	11B B(NHMe2)(phenylacetate)3 ZW, S-cis esters
10.14469/hpc/1730	11B B(NMe2)2(NHMe2)(phenylacetate) ZW S-cis ester
10.14469/hpc/1750	11B 3 (bridging O)
10.14469/hpc/1764	boronic new, C...N formation Sheppards proposal, reactant without B...O=C coordination No PT from acid
10.14469/hpc/1862	2 methylboronic acid + 2 ethanoic acid
10.14469/hpc/2525	MR-186 chloroform, conformation 1
10.14469/hpc/2526	MR-180 chloroform, conformation 1
10.14469/hpc/2527	MR-180 chloroform, conformation 2
10.14469/hpc/2528	MR-186 chloroform, conformation 2
10.14469/hpc/4177	Marco 3
10.14469/hpc/4178	Marco 2
10.14469/hpc/3666	11B. 18 in thf B3LYP+GD3BJ
10.14469/hpc/3677	11B CDCl3 B(OCH2CF3)3 in thf B3LYP+GD3BJ
10.14469/hpc/3682	11B. B2Pin2 in thf B3LYP+GD3BJ
10.14469/hpc/3683	11B. 2-phenyl-1,3,2-dioxaborolane-4,5-dione in thf B3LYP + GD3BJ
10.14469/hpc/1294	boronic new, C...N formation Sheppards proposal C...N, reactants + 4H2O
10.14469/hpc/1313	Reactant of 2nd cycle + H2O
10.14469/hpc/1603	Product of 1st cycle + MeNH2, NMe replacing bridging O
10.14469/hpc/1605	Reactant of 2nd cycle + H2O, NMe replacing bridging O
10.14469/hpc/1723	11B B(OCH2CF3)NH2Bz(NHBz)2
10.14469/hpc/1767	boronic new, C...N formation Sheppards proposal C...N, reactants + 4H2O, PT
10.14469/hpc/3737	(E)-8-(3-methylbuta-1,3-dien-1-yl)tetrahydro-8H-8Î»4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole in acetone wB97XD/aug-cc-pvDZ
10.14469/hpc/1009	TMS wB97XD/aug-cc-pvdz CDCl3
10.14469/hpc/1010	CFCl3 aug-cc-pvdz CDCl3 wB97XD
10.14469/hpc/1575	Reactant of 2nd cycle + H2O, OH replacing NHMe
10.14469/hpc/3741	(S)-4-methyl-8-(4-methyl-2-phenyl-3,6-dihydro-2H-1,2-oxazin-6-yl)dihydro-4Î»4,8Î»4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole-2,6(3H,5H)-dione in acetone wB97XD/aug-cc-pvDZ
10.14469/hpc/3150	p-Cl phenylboroxine + 3H2O
10.14469/hpc/3151	o-Cl phenylboroxine + 3H2O
10.14469/hpc/3152	p-Cl phenylboroxine + 3H2O alt H-bond in 3H2O, C3
10.14469/hpc/3182	One amine cycle, TS3, MeNH2 replacing O bridge, TS3
10.14469/hpc/3183	11B. KENBUB monomer, no B-N bond
10.14469/hpc/3185	11B. KENBUB monomer, B-N bond
10.14469/hpc/3187	11B. KENBUB monomer, B-N bond rotamer 1
10.14469/hpc/3189	11B. KENBUB monomer, B-N bond rotamer 2
10.14469/hpc/3197	11B. JUNGUU
10.14469/hpc/3198	11B. COQFOE
10.14469/hpc/3199	11B. JUNGUU original
10.14469/hpc/3200	11B. COQGAR, 3.7 ppm (+2 = 5.7)
10.14469/hpc/3201	KENBUB boroxine trimer
10.14469/hpc/3203	11B. COQGAR, No B-N bond, s-cis, 11B = 45.3
10.14469/hpc/3211	One amine cycle, MeNH2 replacing bridging O, TI3
10.14469/hpc/3291	TS3 C-O cleavage -987.113941(+23.4) 10.14469/hpc/1916 IRC 10.14469/hpc/1948 and 10.14469/hpc/3291, from TS to TI.
10.14469/hpc/3643	Marco, 5b, (0,2,21,24 ppm obs), 22.9 calc
10.14469/hpc/3644	Marco, 2a (5 ppm), 4.9 calc
10.14469/hpc/3645	Marco, 5e, (0,2,21,24 ppm obs) 22.9 calc
10.14469/hpc/4179	Marco 1
10.14469/hpc/3646	Marco, 5c (0,2,21,24 ppm obs) 22.8 calc
10.14469/hpc/3647	Marco, 5d (0,2,21,24 ppm obs) 2.6 calc
10.14469/hpc/3648	Marco, 3a, (2, 22 ppm obs) 21.0 calc
10.14469/hpc/3650	Marco, 5a (0,2,21,24 ppm obs) 3.7 calc
10.14469/hpc/3655	Marco, 5f (0,2,21,24 ppm obs) 3.8, 4.9 calc
10.14469/hpc/3656	Marco, 3b (2, 22 ppm obs) 7.6 calc
10.14469/hpc/3662	Marco, 1a (2 ppm obs) -2.9 calc
10.14469/hpc/3664	11B. DanB-BPin in thf B3LYP+GD3BJ
10.14469/hpc/3665	11B. B2Cat2 in thf B3LYP+GD3BJ
10.14469/hpc/3667	11B. B(OMe)3 in CDCl3. B3LYP+GD3BJ
10.14469/hpc/3671	Marco, 1b (2, ppm obs) 0.5 calc
10.14469/hpc/3672	Marco, 1b (2, ppm obs) 0.5 calc
10.14469/hpc/3673	11B. B2Pin2 in CDCl3 B3LYP+GD3BJ
10.14469/hpc/3674	11B. H3BNEt3 in thf B3LYP+GD3BJ
10.14469/hpc/3676	11B CDCl3 B(pyrrolidine)3 B3LYP+GD3BJ
10.14469/hpc/3678	11B. 14 in CDCl3 B3LYP+GD3BJ
10.14469/hpc/3679	11B. 9 in CDCl3 B3LYP+GD3BJ
10.14469/hpc/3681	11B B(NMe2)3 in CDCl3, D3 symmetry B3LYP+GD3BJ
10.14469/hpc/3684	11B. BBr3 in CDCl3 B3LYP+GD3BJ
10.14469/hpc/3686	11B. 15 in thf B3LYP + GD3BJ
10.14469/hpc/3736	11B Andy2 in acetone wB97XD
10.14469/hpc/3896	Ammoniaborane, wB97Xd/aug-pcSSeg-1 thf
10.14469/hpc/4116	Whiting, 77
10.14469/hpc/4172	Marco 2 wB97XD
10.14469/hpc/4171	Marco 3 wB97XD
10.14469/hpc/4170	Marco 4 wB97XD

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