Table 1.
Optimized geometric parameters of bis (ethylenedithio) tetrathiafulvalene (BEDT-TTF), bond lengths (Å) and angles (o) compared with experimentobtained with B3LYP, wB97XD and RHF using cc-pVDZ basis set.
| Bond lengths(Å) | B3LYP | wB97XD | RHF | Exp. [23] |
|---|---|---|---|---|
| R(1,2) | 1.3531 | 1.3467 | 1.3263 | 1.347 |
| R(1,8) | 1.7672 | 1.7596 | 1.772 | 1.745 |
| R(1,12) | 1.7885 | 1.7758 | 1.7816 | 1.768 |
| R(2,7) | 1.7672 | 1.7598 | 1.7706 | 1.746 |
| R(2,11) | 1.7877 | 1.775 | 1.7791 | 1.768 |
| R(3,6) | 1.3542 | 1.3472 | 1.33 | 1.352 |
| R(3,11) | 1.7843 | 1.7736 | 1.7756 | 1.762 |
| R(3,12) | 1.7861 | 1.7751 | 1.7766 | 1.770 |
| R(4,5) | 1.3531 | 1.3467 | 1.3263 | 1.350 |
| R(4,9) | 1.7671 | 1.7596 | 1.772 | 1.755 |
| R(4,13) | 1.7885 | 1.7758 | 1.7815 | 1.778 |
| R(5,10) | 1.7671 | 1.7598 | 1.7706 | 1.757 |
| R(5,14) | 1.7877 | 1.775 | 1.7791 | 1.771 |
| R(6,13) | 1.7861 | 1.7751 | 1.7765 | 1.763 |
| R(6,14) | 1.7843 | 1.7736 | 1.7756 | 1.758 |
| R(7,15) | 1.8477 | 1.8303 | 1.8175 | 1.835 |
| R(8,18) | 1.8672 | 1.8484 | 1.8255 | 1.824 |
| R(9,24) | 1.8674 | 1.8484 | 1.8254 | 1.811 |
| R(10,21) | 1.8478 | 1.8304 | 1.8177 | 1.817 |
| R(15,16) | 1.0996 | 1.0992 | 1.0886 | - |
| R(15,17) | 1.1014 | 1.1 | 1.0903 | - |
| R(15,18) | 1.5196 | 1.5176 | 1.5213 | 1.517 |
| R(18,19) | 1.0991 | 1.0984 | 1.0876 | - |
| R(18,20) | 1.1024 | 1.1009 | 1.0907 | - |
| R(21,22) | 1.0996 | 1.0992 | 1.0886 | - |
| R(21,23) | 1.1014 | 1.1 | 1.0903 | - |
| R(21,24) | 1.5196 | 1.5176 | 1.5213 | 1.518 |
| R(24,25) | 1.0991 | 1.0984 | 1.0876 | - |
| R(24,26) | 1.1024 | 1.1009 | 1.0907 | - |
| Bond angles (°) | ||||
| A (2, 1,8) | 127.4013 | 127.3211 | 129.3176 | 129.74 |
| A (2, 1,12) | 116.8399 | 116.9136 | 116.9503 | 116.91 |
| A (8, 1,12) | 115.7136 | 115.722 | 113.6787 | 113.01 |
| A (1, 2,7) | 123.5173 | 123.4119 | 127.4358 | 127.73 |
| A (1, 2,11) | 117.1404 | 117.2423 | 117.4037 | 116.77 |
| A (7, 2,11) | 118.7068 | 118.7058 | 115.1114 | 115.22 |
| A (6, 3,11) | 123.7415 | 123.5804 | 123.96 | 122.88 |
| A (6, 3,12) | 123.2783 | 123.1584 | 123.5578 | 123.01 |
| A (11, 3,12) | 112.9329 | 113.2254 | 112.4472 | 113.99 |
| A (5, 4,9) | 127.3958 | 127.321 | 129.3183 | 122.49 |
| A (5, 4,13) | 116.8399 | 116.9137 | 116.9533 | 117.49 |
| A (9, 4,13) | 115.7189 | 115.7221 | 113.6748 | 119.64 |
| A (4, 5,10) | 123.5121 | 123.4119 | 127.4371 | 125.08 |
| A (4, 5,14) | 117.139 | 117.2423 | 117.4039 | 117.06 |
| A (10, 5,14) | 118.71 | 118.7059 | 115.1101 | 117.83 |
| A (3, 6,13) | 123.277 | 123.1584 | 123.5563 | 122.88 |
| A (3, 6,14) | 123.7419 | 123.5803 | 123.9582 | 122.65 |
| A(13,6,14) | 112.9347 | 113.2254 | 112.4501 | 114.29 |
| A(2,7,15) | 96.1788 | 95.851 | 99.091 | 99.75 |
| A(1,8,18) | 103.7839 | 103.7149 | 102.5825 | 100.70 |
| A(4,9,24) | 103.7831 | 103.7149 | 102.58 | 96.61 |
| A(5,10,21) | 96.1814 | 95.851 | 99.089 | 103.49 |
| A(2,11,3) | 93.5086 | 93.3924 | 94.2293 | 94.51 |
| A(1,12,3) | 93.621 | 93.525 | 94.2803 | 94.05 |
| A(4,13,6) | 93.6219 | 93.525 | 94.2844 | 93.47 |
| A(5,14,6) | 93.5118 | 93.3924 | 94.2332 | 93.92 |
| A (7,15,16) | 107.5626 | 107.7423 | 109.568 | - |
| A(7,15,17) | 105.823 | 106.2662 | 104.7873 | - |
| A(7,15,18) | 113.0628 | 112.9638 | 112.3925 | 112.34 |
| A(16,15,17) | 108.6664 | 108.5855 | 108.6259 | - |
| A(16,15,18) | 112.0228 | 111.8243 | 111.5666 | - |
| A(17,15,18) | 109.4364 | 109.2284 | 109.6251 | - |
| A(8,18,15) | 115.7202 | 115.6584 | 114.054 | 113.38 |
| A(8,18,19) | 105.6108 | 105.9438 | 109.1802 | - |
| A(8,18,20) | 105.8332 | 106.1314 | 104.0093 | - |
| A(15,18,19) | 110.5685 | 110.2745 | 110.4982 | - |
| A(15,18,20) | 109.9151 | 109.7127 | 110.2224 | - |
| A(19,18,20) | 108.8816 | 108.8445 | 108.5828 | - |
| A(10,21,22) | 107.5579 | 107.7423 | 109.5662 | - |
| A(10,21,23) | 105.8207 | 106.2662 | 104.7844 | - |
| A(10,21,24) | 113.0656 | 112.9638 | 112.3834 | 117.19 |
| A(22,21,23) | 108.666 | 108.5855 | 108.631 | - |
| A(22,21,24) | 112.0235 | 111.8243 | 111.5713 | - |
| A(23,21,24) | 109.4399 | 109.2284- | 109.6291 | - |
| A(9,24,21) | 115.7144 | 115.6584 | 114.0508 | 115.01 |
| A(9,24,25) | 105.6021 | 105.9438 | 109.1854 | - |
| A(9,24,26) | 105.835 | 106.1314 | 104.0089 | - |
| A(21,24,25) | 110.5733 | 110.2745 | 110.4964 | - |
| A(21,24,26) | 109.9181 | 109.7127 | 110.2242 | - |
| A(25,24,26) | 108.8866 | 108.8445 | 108.5813 | - |