1-Aza-adamantane-4-one

C₉H₁₃NO

Nitrogen

Nuclear Quadrupole Coupling Constants

in 1-Aza-adamantane-4-one

Calculation of the nitrogen nqcc tensors in 1-aza-adamantane-4-one was made here on molecular structures given by B3P86/6-31G(d,p) and B3P86/6-31G(3d,3p) optimization. Calculated and experimental nqcc's are compared in Table 1. Optimized structure parameters are given in Table 2, rotational constants in Table 3.

In Table 1, subscripts a,b,c refer to principal axes of the inertia tensor; x,y,z to principal axes of the nqcc tensor. Ø is angle (degrees) between its subscripted parameters. RMS is the root mean square difference between calculated and experimental diagonal nqcc's. RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.


Table 1. ¹⁴N nqcc's in 1-Aza-adamantane-4-one (MHz). Calculation was made on molecular structures given by (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3p) optimization.

		Calc (1)		Calc (2)		Expt. [1]

X_aa		0.025		0.020	-	0.0189 *
X_bb	-	2.688	-	2.688	-	2.6496(14)
X_cc		2.663		2.667		2.6685(15)
\|X_ab\|		3.720		3.730		3.52(45)

RMS		0.034 (1.9 %)		0.032 (1.8 %)
RSD		0.030 (1.3 %)		0.030 (1.3 %)

X_xx		2.628		2.634
X_yy		2.663		2.667
X_zz	-	5.291	-	5.302	-	5.092
ETA		0.0064		0.0062		0.048
Ø_z,a		55.02		54.98		55.248

* "Deduced from X_aa + X_bb + X_cc = 0."


Table 2. 1-Aza-adamantane-4-one. B3P86/6-31G(d,p) and B3P86/6-31G(3d,3p) optimized structure parameters (Å and degrees).


		C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 N,1,B5,4,A4,5,D3,0 C,6,B6,1,A5,4,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 C,4,B9,1,A8,6,D7,0 H,10,B10,4,A9,1,D8,0 H,10,B11,4,A10,1,D9,0 C,10,B12,4,A11,1,D10,0 H,13,B13,10,A12,4,D11,0 C,13,B14,10,A13,4,D12,0 H,15,B15,13,A14,10,D13,0 H,15,B16,13,A15,10,D14,0 C,4,B17,1,A16,6,D15,0 C,6,B18,1,A17,4,D16,0 H,19,B19,6,A18,1,D17,0 H,19,B20,6,A19,1,D18,0 C,19,B21,6,A20,1,D19,0 H,22,B22,19,A21,6,D20,0 O,18,B23,4,A22,1,D21,0

	6-31G(d,p)		6-31G(3d,3p)

	B1=1.09683921 B2=1.09589043 B3=1.55166031 B4=1.09423442 B5=1.45840524 B6=1.46425089 B7=1.09707546 B8=1.09707546 B9=1.54274759 B10=1.09639839 B11=1.09807152 B12=1.53470684 B13=1.09687112 B14=1.53470684 B15=1.09807152 B16=1.09639839 B17=1.5157426 B18=1.45840524 B19=1.09589043 B20=1.09683921 B21=1.55166031 B22=1.09423442 B23=1.21532346 A1=107.49532957 A2=110.43286479 A3=111.27264732 A4=111.62447888 A5=109.94475467 A6=108.3079553 A7=108.3079553 A8=108.26768278 A9=110.35717577 A10=109.31828726 A11=109.0986681 A12=110.08004868 A13=109.48761158 A14=110.36736649 A15=110.68655056 A16=107.28950075 A17=109.6400501 A18=108.87222851 A19=108.84846901 A20=111.62447888 A21=111.27264732 A22=124.11085874 D1=119.35732374 D2=-56.44867175 D3=-177.71365482 D4=-60.11641275 D5=-61.56533561 D6=-177.63417528 D7=58.92815323 D8=-179.0999828 D9=63.49229584 D10=-57.28263937 D11=178.0647347 D12=-60.79551645 D13=-179.07346497 D14=-60.82233783 D15=-58.55965996 D16=60.86735353 D17=61.29950169 D18=178.19741267 D19=-60.86735353 D20=177.71365482 D21=-120.71976908		B1=1.09548978 B2=1.0945761 B3=1.5495004 B4=1.09292946 B5=1.4571886 B6=1.46322727 B7=1.09569459 B8=1.09569459 B9=1.54118314 B10=1.0951162 B11=1.09672132 B12=1.5328493 B13=1.0955571 B14=1.5328493 B15=1.09672132 B16=1.0951162 B17=1.51213899 B18=1.4571886 B19=1.0945761 B20=1.09548978 B21=1.5495004 B22=1.09292946 B23=1.2112702 A1=107.53649386 A2=110.42646851 A3=111.30965597 A4=111.52766256 A5=109.9948798 A6=108.29369827 A7=108.29369827 A8=108.36908726 A9=110.33699856 A10=109.32151347 A11=109.04446692 A12=110.06832064 A13=109.52467359 A14=110.40524493 A15=110.73220777 A16=107.22282064 A17=109.65411482 A18=108.88630179 A19=108.88754053 A20=111.52766256 A21=111.30965597 A22=124.00890448 D1=119.39631701 D2=-56.40636524 D3=-177.61941648 D4=-60.08739315 D5=-61.51641552 D6=-177.60145154 D7=58.90168525 D8=-179.12457971 D9=63.4913108 D10=-57.29865364 D11=178.00414915 D12=-60.85432585 D13=-179.02153538 D14=-60.73196805 D15=-58.5253844 D16=60.99931881 D17=61.10593811 D18=178.08264149 D19=-60.99931881 D20=177.61941648 D21=-120.78604989


Table 3. 1-Aza-adamantane-4-one. Rotational Constants (MHz). Calc = (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3p) r_opt.

		Calc (1)	Calc (2)	Expt. [1]

	A	1743.	1746.	1732.493
	B	1247.	1252.	1243.885
	C	1244.	1249.	1241.424

[1] O.Pirali, M.Goubet, V.Boudon, L.D'Accolti, C.Fusco, and C.Annese, J.Mol.Spectros. 338,6(2017).

O.Pirali, M.Goubet, V.Boudon, L.D'Accolti, C.Annese, and C.Fusco, Abstract TE09, 71st International Symposium on Molecular Spectroscopy, Champaign-Urbana, Ill 2016.

Trimethylamine

Triethylamine

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Molecules/Nitrogen

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Last Modified 9 May 2017