Vibrational Spectroscopic and Theoretical Studies of Urea Derivatives with Biochemical Interest: N,N′-Dimethylurea,N,N,N′,N′-Tetramethylurea,and N,N′-Dimethylpropyleneurea

Abstract

Mid-infrared, far-infrared, and Raman vibrational spectroscopic studies were combined with density functional theory (DFT) calculations and normal coordinate force field analyses for N,N′-dimethylurea (DMU), N,N,N′,N′-tetramethylurea (TMU), and N,N′-dimethylpropyleneurea (DMPU: IUPAC name 1,3-dimethyltetrahydropyrimidin-2(1H)-one). The equilibrium molecular geometry of DMU (all three conformers), TMU, and DMPU and the frequencies, intensities, and depolarization ratios of their fundamental infrared (IR) and Raman vibrational transitions were obtained by DFT calculations. The vibrational spectra were fully analyzed by normal coordinate methods as well. A starting force field for DMPU was obtained by adapting corresponding force constants for DMU and TMU, resulting after refinements in the stretching force constants C=O (7.69, 7.30, 7.68 N·cm^?1), C–N (5.16, 5.55, 5.05 N·cm^?1), and C-Me (5.93, 4.00, 4.22 N·cm^?1) for DMU, TMU, and DMPU, respectively. The dominating conformer of liquid DMU was identified as trans-trans, strong intermolecular hydrogen bonding was verified in solid DMU, and weak dipole–dipole association was found in liquid TMU and in DMPU. Special attention was paid to analyzing the methyl group frequencies, which revealed deviations from local C_3v symmetry. A linear correlation was found between the CH stretching force constants and the inverse of the CH bond lengths (1/r ²). The averaged NH stretching frequencies of gaseous, dissolved, and solid urea and of DMU, with variations for hydrogen bonding of different strength, are linearly correlated to the NH stretching force constants. Characteristic skeletal vibrations were assigned for a broad variety of urea derivatives and also for pyrimidine derivatives, which all contain the N₂C=O entity. The very strong IR bands of C=O stretching (1,676 ± 40 cm^?1) and asymmetric CN₂ stretching (1,478 ± 60 cm^?1), and the very intense Raman feature of symmetric CN₂ stretching or ring breathing (757 ± 80 cm^?1), can be recognized as fingerprint bands also for the pyrimidine derivatives cytosine, thymine, and uracil, which all are nucleobases in DNA and RNA nucleotides.     

PS-1 Optical Interconnection of 2N×2N Using N×N Holographic Lens Array

A method of N×N sub-array crisscross insertion has been put forward. N×N holographic lens array is used for realizing PS-1 optical interconnection of the 2N×2N element array. The condition for the sub-array interlacing was analyzed. The formula of the PS-1 imaging magnifying power and the imaging distance have been given for both parallel light illumination and divergent light illumination. The results indicated that the formula of the PS-1 imaging magnifying power and imaging distance realized by N×N sub-array crisscross insertion are identical with the results of the PS realized by 2×2 holographic lens array. The experiments prove correctness of the formula.     

ωN

从QHD-1场方程出发,用动力论的方法计算得到ωN强相互作用的核物质系统的介电函数,并具体分析了在高温下介电函数的特征及其物理背景.     

PS~(-1) Optical Interconnection of 2N×2N Using N×N Holographic Lens Array

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在阈能附近的πN→ηN反应和ηN散射

本文提出了π介子与核子作用产生η粒子的N^*(1535)激发模型,计算了在阈能附近的πN→ηN反应截面以及S-波ηN散射长度,并与实验及其他理论作了比较.     

在阈能附近的πN→ηN反应和ηN散射

本文提出了π介子与核子作用产生η粒子的N~*(1535)激发模型,计算了在阈能附近的πN→ηN反应截面以及S-波ηN散射长度,并与实验及其他理论作了比较。     

ΛN and ΣN Interactions from Lattice QCD

We present our recent study on ΛN and ΣN (isospin I = 3/2) interactions by measuring Nambu–Bethe–Salpeter wave functions on the Lattice QCD. The lattice QCD calculation is performed by using the N _f  = 2 + 1 gauge configurations generated by PACS-CS collaboration together with employing an improved method to obtain potentials in lattice QCD simulations. For the ¹ S ₀ channel, the central ΣN (I = 3/2) potential and the central ΛN (¹ S ₀) potential are found to be very similar. For the spin triplet (³ S ₁?³ D ₁) channels, the central ΛN(³ S ₁?³ D ₁) potential is attractive while the central ΣN(I = 3/2, ³ S ₁?³ D ₁) potentials is repulsive. Tensor potentials, on the other hand, are rather weak in both ΛN and ΣN(I = 3/2) systems.     

Photoproduction of baryons decaying into Nπ and Nη

A combined analysis of photoproduction data on γp↦ πN, ηN was performed including the data on KΛ and KΣ. The data are interpreted in an isobar model with s-channel baryon resonances and π, ρ (ω), K, and K ^* exchange in the t-channel. Three baryon resonances have a substantial coupling to ηN, the well-known N(1535)S ₁₁, N(1720)P ₁₃, and N(2070)D ₁₅. The inclusion of data with open strangeness reveals evidence for further new resonances, N(1840)P ₁₁, N(1875)D ₁₃ and, with weaker evidence, for N(2170)D ₁₃.     

C59N和C19N晶体的合成

通过溶解C60的CCl4溶液在大气中的慢蒸发可以合成C59N和C19N晶体,这项实验结果为CnN(n≤59)晶体研究开辟了一种简单而有效的途径.     

超声波辐照下N,N,N’,N’-四甲基二氨基二苯 甲烷的合成研究

本文报道了Ｎ,Ｎ,Ｎ’,Ｎ’－四甲基二氨基二苯甲烷的催化合成反应研究,讨论了超声空化场对氨基苯磺酸和阴离子表面活性剂等条件对该反应的催化作用。     

N－N关联和有限核相对论平均场方法

密度有关的核子－介子相互作用耦合常数是在相对论平均场近似下用核物质的相对论Ｂｒｕｅｃｋｎｅｒ－Ｈａｒｔｒｅｅ－Ｆｏｃｋ近似计算的自能参数化得到的．这种密度有关的相互作用考虑了介质中Ｎ－Ｎ关联效应，用这种密度有关的相互作用来研究有限核的基态性质，如单粒子能级，平均结合能，电荷均方根半径，与实验值较好地符合，同时还与其它模型的结果进行了比较。     

Distinguishing N Photons in an Entangled State from N Separate Photons

We present a multimode model to describe an arbitrary N-photon state. In general, the N photons can be distinguished through their temporal modes. From this model, we can find the criterion for the N photons in an indistinguishable state of a single temporal mode. We find that simple multi-photon detection scheme cannot distinguish N photons in different temporal modes and only a multi-photon interference experiment can accomplish the goal. We apply the theory to the four-photon case in the process of parametric down-conversion. We will present the results for various four-photon interference schemes and identify a quantity to characterize how well the four photons are indistinguishable.     

Chemical Synthesis of C3N and BC2N Compounds

A chemical reaction for the preparation of B-C-N compounds by using carbon tetrachloride （CC14）, boron tribromide （BBr3）, lithium nitride （Li3N） and sodium as reactants has been carried out at the temperature of 400℃. Measurements of FTIR, XRD, TEM and EELS show that two kinds of compounds have been formed in the prepared sample. One is hollow sphere-like C-N with an amorphous, structure; the other is piece-like polycrystalline B-C-N with the hexagonal structure. Their determined compositions are close to C3N and BC2N, respectively.     

N波的研究

本文主要综述了N波研究的发展、现状及应用。文章首先叙述了N波研究发展的历史和在理论上和实验上所做过的研究状况,还介绍了所使用的声源。并指出了N波的长度和冲击超压与传播距离间的关系,以及它的频谱特点;再就是冲击上升时间与冲击超压的关系和非线性效应超压阈值。最后,介绍了N波研究在军事、探矿、探油、无损检测、声学和医学中的实际应用。     

单块晶体集成的N×N纵横开关网络及其控制算法

设计了一种单块晶体集成的n×n纵横开关(Crossbar)网络。通过综合考虑晶体的双折射和全内双反射现象,以及晶体的电光效应,将构成n×n纵横开关网络的所有单元器件都集成到一块具有电光效应的双折射晶体上。同时,给出了该网络的控制算法,通过对开关工作状态的控制,可以实现任意输入输出通道之间的无阻塞连接。这种单块晶体集成的纵横开关网络具有能量损耗低、无阻塞、易安装、抗干扰等优点,适合于全光网络发展的需要。     

Fluorescence of N,N′-dimethylaminobenzonitrile in polyvinyl alcohol stretched films

We have demonstrated that the conditions of the charge-transfer (CT) reaction in the N,N′-dimethylaminobenzonitrile (DMABN) molecule in polyvinyl alcohol (PVA) polymer matrices can be considerably changed upon their stretching deformation. The fluorescence spectrum of DMABN in PVA has two characteristic bands in the ultraviolet (UV) and visible spectral ranges, which indicates that a CT reaction proceeds in the excited state. Stretching leads to a strong decrease in the intensity of the UV band, the contribution of which in undeformed samples is comparable with the emission in the violet range. Even single stretching PVA films strongly reduces the emission intensity of the UV band, with this effect being dramatically enhanced upon sixfold stretching. In the latter case, The fluorescence spectrum is characterized by a strong CT band, the relative intensity of which is 3.5 times higher than even in a strongly polar aprotic solvent, such as acetonitrile. The obtained data indicate that, as a result of mechanical stretching, it becomes possible to change basic intermolecular factors that affect the CT rate in PVA samples.     

N—N相互作用中自旋轨道耦合力的夸克模型

在夸克－夸克相互作用中考虑了单胶子交换的自旋轨道耦合力、由禁闭势导出的自旋轨道耦合力、由手征场σ交换提供的自旋轨道耦合力以及由双胶子交换提供的自旋轨道耦合力，从而可以统一地解释重子谱中的自旋轨道耦合效应及Ｎ－Ｎ散射中的各个分波的相移．     

N—N相互作用中自旋轨道耦合力的夸克模型

在夸克-夸克相互作用中考虑了单胶子交换的自旋轨道耦合力、由禁闭势导出的自旋轨道耦合力、由手征场σ交换提供的自旋轨道耦合力以及由双胶子交换提供的自旋轨道耦合力,从而可以统一地解释重子谱中的自旋轨道耦合效应及N-N散射中的各个分波的相移.     

Lattice model for the SU(N) Néel to valence-bond solid quantum phase transition at large N

We generalize the SU(N=2) S=1/2 square-lattice quantum magnet with nearest-neighbor antiferromagnetic coupling (J(1)) and next-nearest-neighbor ferromagnetic coupling (J(2)) to arbitrary N. For all N>4, the ground state has valence-bond-solid order for J(2)=0 and Néel order for J(2)/J(1)?1, allowing us access to the transition between these types of states for large N. Using quantum Monte Carlo simulations, we show that both order parameters vanish at a single quantum-critical point, whose universal exponents for large enough N (here up to N=12) approach the values obtained in a 1/N expansion of the noncompact CP(N-1) field theory. These results lend strong support to the deconfined quantum-criticality theory of the Néel-valence-bond-solid transition.