Advances in Condensed Matter Physics

Research Article

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C31H36O7) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Table 1

Optimized geometric parameters in gas phase and in chloroform solution of Rubescin E at the RHF, B3LYP, and B3PW91 level with the 6-311++G (d,p) basis sets.
LevelsRHFB3LYPB3PW91Theory[11], [12], [13]
Basis setGazCDCl3GazCDCl3GazCDCl3
Bond length       
R1 (C1-C2)1.55031.54901.56031.55831.55211.5500 
R2 (C1-C3)1.56981.56721.58111.57771.57191.5684 
R3 (C1-C20)1.51671.51571.52211.52151.51531.5147 
R4 (C1-C22)1.54741.54811.55101.55091.54391.5438 
R5 (C2=O7)1.19001.19481.21671.22131.21521.2197
R6 (C2-C34)1.50411.49921.49661.49101.49201.4867 
R7 (C3-C4)1.58981.58871.59731.59681.58661.5860 
R8 (C3-C40)1.48141.48001.49721.49581.49311.4918
R9 (C3-O59)1.39941.40241.43111.43351.42361.4256
R10 (C4-C5)1.55151.55181.55491.55481.54731.5471 
R11 (C4-C12)1.57071.57331.57561.57871.56761.5707 
R12 (C4-C36)1.55011.55031.55431.55431.54711.5472 
R13 (C5-C6)1.54281.54421.54771.54871.54011.5410 
R14 (C5-C46)1.45561.45531.47201.47171.46861.4684
R15 (C5-O61)1.42061.42351.45681.45901.44731.4492
R16 (C6-C26)1.52591.52601.53061.53071.52461.5248 
R17 (C6-C42)1.53521.53501.53731.53731.52981.5298 
R18 (C6-C51)1.57031.57081.58101.58141.57241.5728 
R19 (C8-C16)1.54231.54241.54771.54811.54051.5408 
R20 (C8-C20)1.52561.52441.53481.53351.52761.5264
R21 (C8-C29)1.54051.54021.54791.54681.54161.5406
R22 (C8-C32)1.50361.50361.50101.50101.49581.4960 
R23 (C9-O11)1.41201.41331.43891.44111.43041.4324
R24 (C9-C12)1.52881.53021.53571.53731.53111.5329 
R25 (C9-C20)1.49971.49931.50441.50421.49991.4998
R26 (O11-C29)1.42611.42871.45301.45511.44381.4457
R27 (C12-O60)1.41041.41311.43391.43691.42551.4283 
R28 (C14-C51)1.50351.50411.50031.50101.49531.4959 
R29 (C14-C53)1.44931.45051.44281.44381.43871.4397
R30 (C14=C57)1.34111.34101.36211.36191.36141.3614
R31 (O15-C55)1.33821.34121.36091.36381.35481.3574
R32 (O15-C57)1.34671.34961.36591.36861.35921.3616
R33 (C26-C40)1.51621.51581.51901.51811.51371.5129 
R34 (C32=C34)1.32701.32851.34311.34451.34221.3436 
R35 (C40-O59)1.40101.40541.43531.43951.42821.4320
R36 (C46-C48)1.50861.50761.51351.51231.50881.5077 
R37 (C46-O61)1.40051.40511.43261.43761.42541.4297
R38 (C48-C51)1.54071.54051.54781.54751.54081.5405 
R39 (C53=C55)1.33811.33811.35671.35671.35591.3559
R40 (O60-C62)1.34851.33971.38051.37001.37431.3650 
R41 (C62-C63)1.50331.50301.49981.50001.49561.4952 
R42 (C62=O65)1.18101.18731.20591.21131.20461.2098 
R43 (C63=C64)1.32221.32301.34021.34031.33941.3398 
R44 (C63-C71)1.51531.51591.51271.51351.50711.5083
R45 (C64-C67)1.50011.50021.49541.49591.48981.4901 
Bond angles       
A1 (C2-C1-C3)115.3869115.1538115.3519115.0591115.3042114.9661 
A2 (C2-C1-C20)104.9116105.2360104.8861105.3058105.0195105.4353 
A3 (C2-C1-C22)104.6632104.8093104.8467105.0548104.7619105.0065 
A4 (C3-C1-C20)105.4487104.9239106.0693105.3428105.9491105.1727 
A5 (C3-C1-C22)110.0598110.4677109.3407109.9326109.4774110.1062 
A6 (C20-C1-C22)116.6507116.5134116.6409116.4160116.6212116.4196 
A7 (C1-C2-O7)122.6712122.1731122.5890122.0461122.6012122.0599 
A8 (C1-C2-C34)118.8294119.0297118.5520118.8580118.5112118.8095 
A9 (O7-C2-C34)118.3115118.6060118.6750118.9135118.6899118.9368 
A10 (C1-C3-C4)117.4677117.2546117.5179117.3499117.4703117.2908 
A11 (C1-C3-C40)120.4116120.3391120.5229120.3696120.4781120.3201 
A12 (C1-C3-O59)113.5239113.6346113.2288113.4708113.2740113.5007 
A13 (C4-C3-C40)119.7989119.8618119.6777119.7275119.7605119.8264 
A14 (C4-C3-O59)110.9192111.3348110.6687111.0566110.7288111.1433 
A15 (C3-C4-C5)108.2815108.0767108.5292108.3020108.4460108.1898 
A16 (C3-C4-C12)116.9097116.9148116.6545116.8466116.8336117.0260 
A17 (C3-C4-C36)107.3533107.5825107.2145107.3890107.2213107.3820 
A18 (C5-C4-C12)110.9502111.2590110.8879111.1131111.0310111.3284 
A19 (C5-C4-C36)108.2096108.3900108.2857108.5557108.0890108.3471 
A20 (C12-C4-C36)104.7402104.2361104.883104.2585104.7988104.1530 
A21 (C4-C5-C6)122.3963122.5160122.2095122.2513122.2181122.2697 
A22 (C4-C5-C46)126.1434126.0858126.2488126.1993126.1315126.0739 
A23 (C4-C5-O61)113.7557113.5947113.7382113.6922114.0173113.9553 
A24 (C6-C5-C46)108.4092108.4312108.2407108.2667108.2513108.2900 
A25 (C6-C5-O61)109.3436109.1575109.7850109.6384109.6935109.5481 
A26 (C5-C6-C26)106.9225107.1323107.1725107.3025107.1359107.2931 
A27 (C5-C6-C42)114.7934114.8607114.4807114.5006114.5313114.5541 
A28 (C5-C6-C51)101.8612101.8830101.9281102.0115101.8916101.9777 
A29 (C26-C6-C42)108.8679108.6162109.1102108.9149109.1443108.9314 
A30 (C26-C6-C51)113.8205113.8653113.9931114.0014113.9406113.9367 
A31 (C42-C6-C51)110.5307110.4727110.1102110.0888110.1443110.1222 
A32 (C16-C8-C20)117.8467117.8806117.5220117.5381117.3986117.3974 
A33 (C16-C8-C29)108.3950108.5431108.4117108.5195108.5270108.6672 
A34 (C16-C8-C32)109.5455109.4283109.5034109.3293109.6190109.4415 
A35 (C20-C8-C29)96.377396.432196.603296.619396.414696.4285
A36 (C20-C8-C32)106.3315106.2487106.4280106.3876106.432106.3732 
A37 (C29-C8-C32)118.2843118.2659118.3155118.4200118.3462118.4575 
A38 (O11-C9-C12)113.2108113.1065113.2048113.2060113.1493113.1724 
A39 (O11-C9-C20)103.3360103.1494103.8285103.6622103.8971103.7399
A40 (C12-C9-C20)109.2549109.4574108.7908108.9954108.4814108.6640 
A41 (C9-O11-C29)111.1841111.2217109.8976109.9018109.8190109.8362
A42 (C4-C12-C9)110.4259110.6951110.0123110.3980109.8110110.1418 
A43 (C4-C12-O60)111.1499111.4570110.9644111.4849111.3257111.9073
A44 (C9-C12-O60)109.0864108.7044108.7314108.2508108.4512107.9972 
A45 (C51-C14-C53)126.042126.0928126.1043126.1692126.2986126.3771 
A46 (C51-C14-C57)129.3418129.1716128.8385128.6558128.7371128.5448 
A47 (C53-C14-C57)104.5893104.7043105.0493105.1666104.9597105.0728
A48 (C55-O15-C57)107.1084107.1499106.7602106.8013106.8133106.8678
A49 (C1-C20-C8)121.1479121.0073120.9097120.7705120.9914120.8439 
A50 (C1-C20-C9)118.7226118.5220118.7478118.3732118.6818118.2898 
A51 (C8-C20-C9)103.8120103.9439104.2023104.3600104.0389104.2216
A52 (C6-C26-C40)111.4945111.6304111.4804111.5216111.4199111.4969 
A53 (C8-C29-O11)104.4386104.4819104.6594104.594104.6712104.6043
A54 (C8-C32-C34)120.4664120.4528120.5688120.4387120.4312120.2925 
A55 (C2-C34-C32)125.2907124.9802125.5569125.2584125.5114125.1913 
A56 (C3-C40-C26)124.7594125.1561124.3752124.7373124.3541124.7241 
A57 (C26-C40-O59)116.1404115.9652116.0868116.0753115.9905115.9607 
A58 (C5-C46-C48)110.0006110.0212109.8202109.8537109.6430109.6699 
A59 (C48-C46-O61)111.5740111.5456111.7313111.7203111.8859111.8641 
A60 (C46-C48-C51)102.6704102.7788102.8570103.0253102.6915102.8703 
A61 (C6-C51-C14)116.8638116.8705116.6829116.6156116.3993116.3329 
A62 (C6-C51-C48)104.4966104.5425104.2867104.3539104.3511104.4332 
A63 (C14-C51-C48)114.9685114.8714115.2826115.1809115.2757115.1468 
A64 (C14-C53-C55)106.1668106.2381106.7966106.8606106.6618106.7168
A65 (O15-C55-C53)110.7484110.6455110.3339110.2350110.4305110.3331
A66 (C14-C57-O15)111.3857111.2607111.0591110.9356111.1339111.0086
A67 (C12-O60-C62)123.1805123.4264122.4520122.2629121.8099121.5920 
A68 (O60-C62-C63)118.3342119.1473118.6681119.4932118.6273119.3485 
A69 (O60-C62-O65)118.3753117.9395117.5454117.1467117.6414117.2568 
A70 (C63-C62-O65)123.0766122.6884123.4720123.0718123.4069123.1015 
A71 (C62-C63-C64)116.9655117.1950116.2922116.7661116.1754116.6519 
A72 (C62-C63-C71)117.8479117.3833119.4971118.5815119.7175119.0158 
A74 (C64-C63-C71)125.0717125.2904124.1105124.5124123.9876124.1815 
A75 (C63-C64-C67)127.2664127.2197127.2301127.2514126.9123126.7855 
Total energy (Hartree)-1719.15539-1719.17648-1729.82917-1729.84726-1729.17724-1729.19498